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(-)-epigallocatechin-3-gallate
(2E)-1-[3-(2-hydroperoxy-3-methylbut-3-en-1-yl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
-
(2E)-N-[2-[4-(dimethylamino)butyl]phenyl]-3-phenylprop-2-enamide
-
-
(2S)-2-(8[(1R,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([(1R,3R,4aR,8aS)-1-8[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(1S,3R,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(1S,3S,4aR,8aS)-1[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methylamino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(1S,4aR,8aS)-1-[[benzyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(1S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3R,4aS,8aR)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3R,4aS,8aR)-2-(4-fluorophenyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
-
(2S)-2-([[(3R,4aS,8aR)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-(4-fluorobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-2-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-3-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-2-([[(3S,4aR,8aS)-2-benzoyldecahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
-
(2S)-3-(1H-imidazol-4-yl)-2-([[(1S,4aR,8aS)-1-[[methyl(prop-2-en-1-yl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)propanal
-
(3E,5E)-3-[(3,4-dibromophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one
binding affinity -9.5 kcal/mol, binding free energy -223.0 kcal/mol
-
(3E,5E)-3-[(3,4-dichlorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one
binding affinity -9.6 kcal/mol, binding free energy -217.1 kcal/mol
-
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one
binding affinity -9.6 kcal/mol, binding free energy -197.9 kcal/mol
-
(3E,5E)-3-[(3,4-dihydroxyhenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one
binding free energy -228.5
-
(3E,5E)-3-[(4-fluorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one
binding affinity -9.5 kcal/mol, binding free energy -194.1 kcal/mol
-
(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
-
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-one
binding free energy -98.76 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
(5S,8S,11S,E)-methyl 8-isobutyl-5-isopropyl-3,6,9-trioxo-11-(((S)-2-oxopyrrolidin-3-yl)methyl)-1-phenyl-2-oxa-4,7,10-triazatetradec-12-en-14-oate
-
-
(8E,11E,14E)-eicosa-8,11,14-trienoic acid methylester
-
high binding energy of -129.673 kcal/mol
-
(R)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(3-methylpyrrolidin-1-yl)ethoxy)phenyl)methanone
binding energy -66.7 kJ/mol
-
(R)-N-(E)-3',4',5'-trimethoxy-3-phenylprop-2-enoicserine(benzoyl)cyclohexylamide
IC50 value 0.5 mM for cathepsin B, not cytotoxic
(R)-N-cinnamoyl serine(benzoyl)cyclohexylamide
not inhibitory to cathepsin B at 1 mM, not cytotoxic
(S)-2-((((1S,3R,4aR,8aS)-1-((butyl(methyl)amino)methyl)octahydro-1H-isochromen-3-yl)methyl)amino)-3-(1H-imidazol-4-yl)propanal
-
(S)-2-((2S,3R)-2-((S)-2-acetamido-3-methylbutanamido)-3-(benzyloxy)butanamido)-4-methyl-N-((S)-4-(5-nitro-1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)-3-oxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)pentanamide
-
-
(S)-2-[([(3R,4aS,8aR)-2-[3-(phenylamino)-propan-1-carbonyl]decahydroisoquinolin-3-yl]methyl)amino]-3-(1H-imidazol-4-yl)-propanal
-
(S)-2-[([(3S,4aR,8aS)-2-[3-(phenylamino)-propan-1-carbonyl]decahydroisoquinolin-3-yl]methyl)amino]-3-(1H-imidazol-4-yl)-propanal
-
(S)-N-((S)-1-(((S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl)amino)-3-cyclohexyl-1-oxopropan-2-yl)-2-((S)-2-((S)-2-acetamido-3-hydroxypropanamido)propanamido)-3-methylbutanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((E)-3-(3,4-dimethoxyphenyl)acrylamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((E)-3-(4-methoxyphenyl)acrylamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((S)-2-(2-(3-(dimethylamino)phenoxy)acetamido)-3-methylbutanamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((2-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((3-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((4-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(3-(dimethylamino)phenoxy)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-hydroxyphenoxy)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-methoxyphenyl)acetamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(3-(4-methoxyphenyl)propanamido)-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-cinnamamido-4-methylpentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-((S)-3-methyl-2-(2-phenoxyacetamido)butanamido)pentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-phenoxyacetamido)pentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-phenylacetamido)pentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(3-(pyridin-3-yl)propanamido)pentanamide
-
-
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(3-methylbutanamido)pentanamide
-
-
(S)-N-((S)-1-(bnzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-methoxyphenoxy)acetamido)-4-methylpentanamide
-
-
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[[3,1]benzoxazine-4,4'-piperidin]-2(1H)-one
interacts with allosteric site I, binding free energy -15.3 kcal/mol, shows antiviral activity
-
1,1'-sulfonylbis(4-nitrobenzene)
-
-
1,2,3,4,6-pentagalloylglucose
-
1,6-di(propan-2-yl)-N-(4-[[4-(prop-2-en-1-yl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
-
1-(1-benzothiophen-2-ylmethyl)-5-iodo-1H-indole-2,3-dione
-
-
1-(2-naphthylmethyl)-2,3-dioxoindoline-5-carboxamide
-
-
1-(2-naphthylmethyl)isatin-5-carboxamide
-
-
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
in the binding pose, the 1,4-dimethylpiperazine fragment has only pi-sulfur interaction with Met165, the pyrrolo[2,3-b] pyridine fragment of the inhibitor is in van der Waals and amino-pi interactions with Asn142, van der Waals interaction with Glu166, and has polar-pi interaction with Ser144 and cation-pi interactions with His163
-
1-(naphthalen-2-ylmethyl)-2,3-dioxo-2,3-dihydro-1H-indole-5-carboxamide
-
-
1-butyl-N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1H-benzimidazol-2-amine
-
-
1-hydroxypyridine-2-thione zinc
-
-
1-[(1H-benzimidazol-5-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
1-[(1H-indol-2-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
1-[(1H-indol-5-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
1-[(1H-indol-5-ylcarbonyl)oxy]-1H-benzotriazole
-
-
1-[(4-chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
-
-
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-1,5-dihydro-2H-pyrrol-2-one
-
competitive inhibitor, 61.36% inhibition at 0.1 mM
1-[bis(4-chlorophenyl)methyl]-3-[2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium
-
-
1-[[(2R)-oxiran-2-yl]methyl]-3,5-bis[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
interacts with substrate-bindung site, binding free energy -20.7 kcal/mol, shows antiviral activity
-
1-[[(5-fluoro-1H-indol-2-yl)carbonyl]oxy]-1H-1,2,3-benzotriazole
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
10a,11-dihydro-5aH-[1]benzofuro[3,2-b][1]benzopyran
binding energy -114.3 kJ/mol, in-silico ADMET study displays excellent druggability and extremely low level of toxicity of the synthesized molecules
-
2',4'-bis(benzyloxy)-3,5-dimethyl-4-hydroxy-trans-chalcone
binding energy -87.9 kJ/mol
-
2',5'-dimethyl-3-(methylthio)-4'-nitro-5-(2-thienyl)-2'H-1,3'-bipyrazole-4-carbonitrile
-
-
2,2-difluoro-2-(pyridin-3-yl)-1-(thiophen-2-yl)ethanone
-
0.1 mM, 38% inhibition
2,4-diacetylphloroglucinol
docking score -4.94 kcal/mol, interacts with residues GLU166, HIS164, ARG188, MET165, HIS41
2,4-dichloro-5-methylphenyl 2,6-dinitro-4-(trifluoromethyl)phenyl sulfone
-
-
2,5-bis[[(benzyloxy)carbonyl]amino]-1,2,5,6-tetradeoxy-1,6-di-1H-indol-3-yl-L-iditol
-
-
2-(1H-benzotriazol-1-yl)-1-(1H-indol-5-yl)ethanone
-
-
2-(1H-benzotriazol-1-yl)-N-(biphenyl-4-yl)-N-(thiophen-3-ylmethyl)acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-N-[4-[(methylsulfonyl)amino]phenyl]acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
2-(1H-benzotriazol-1-yl)-N-[4-(benzylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
-
-
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
-
2-(3',4'-dihydroxyphenyl)-3-beta-D-galactosyl-4H-chromen-4-one
-
0.05 mM, 30.1% inhibition
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-arabinosyl-4H-chromen-4-one
-
0.05 mM, 49.4% inhibition
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-galactosyl-4H-chromen-4-one
-
0.05 mM, 41.8% inhibition
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-glucosyl-4H-chromen-4-one
-
0.05 mM, 57.5% inhibition
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-L-fucosyl-4H-chromen-4-one
-
0.05 mM, 57.4% inhibition
2-(3',4'-dihydroxyphenyl)-5-hydroxy-3,7-di(beta-D-galactosyl)-4H-chromen-4-one
-
0.05 mM, 53.0% inhibition
2-(3-chlorophenyl)-2,2-difluoro-1-(furan-2-yl)ethanone
-
0.1 mM, 13% inhibition
2-(3-chlorophenyl)-2-fluoro-1-(furan-2-yl)ethanone
-
0.1 mM, 15% inhibition
2-(4,5-dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethanone
-
-
2-(4-aminophenyl)-6-methyl-1H-benzimidazole-7-sulfonic acid
-
-
2-(5-bromopyridin-3-yl)-1-(5-(4-chlorophenyl)furan-2-yl)-2-fluoroethanone
-
-
2-(5-bromopyridin-3-yl)-1-(5-(4-chlorophenyl)furan-2-yl)ethanone
-
-
2-(5-bromopyridin-3-yl)-1-[5-(4-chlorophenyl)furan-2-yl]ethanone
-
-
2-(5-bromopyridin-3-yl)-2,2-difluoro-1-(furan-2-yl)ethanone
-
0.1 mM, 21% inhibition
2-(5-chloropyridin-3-yl)-2,2-difluoro-1-(furan-2-yl)ethanone
-
0.1 mM, 27% inhibition
2-(5-chloropyridin-3-yl)-2-fluoro-1-(furan-2-yl)ethanone
-
0.1 mM, 14% inhibition
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
-
2-(benzylsulfanyl)-4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-(benzylsulfanyl)-4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-(benzylsulfanyl)-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-(benzylsulfanyl)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-chlorophenethyl)-2-(pyridin-3-yl)acetamide
-
-
-
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-methoxyphenethyl)-2-(pyridin-3-yl)acetamide
-
-
-
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-phenylpropyl)-2-(pyridin-3-yl)acetamide
-
-
-
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(4-methoxyphenethyl)-2-(pyridin-3-yl)acetamide
-
-
-
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-cyclohexyl-2-(pyridin-3-yl)acetamide
-
-
-
2-([N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl]amino)-5-[[(2S,5S)-5-[[(benzyloxy)carbonyl]amino]-2-(1-methylethyl)-4-oxohexanoyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol
-
-
2-acetyl-3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
-
-
2-benzyl-2H-isoindole-4,7-dione
-
-
2-fluoro-2-(pyridin-3-yl)-1-(thiophen-2-yl)ethanone
-
0.1 mM, 10% inhibition
2-methoxy-10a,11-dihydro-5aH-[1]benzofuro[3,2-b][1]benzopyran
binding energy -96.2 kJ/mol, in-silico ADMET study displays excellent druggability and extremely low level of toxicity of the synthesized molecules
-
2-methyl-10a,11-dihydro-5aH-[1]benzofuro[3,2-b][1]benzopyran
binding energy -128.8 kJ/mol, in-silico ADMET study displays excellent druggability and extremely low level of toxicity of the synthesized molecules
-
2-methylpropyl (4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)carbamate
-
-
2-methylpropyl [4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]carbamate
-
-
2-phenyl-5,7-dihydroxy-3-beta-D-galactosyl-4H-chromen-4-one
-
0.05 mM, 18.7% inhibition
2-phenylethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
-
-
2-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]aniline
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
2-[(2-acetylphenyl)sulfonyl]benzoic acid
-
-
2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
-
0.01 mM, 30% inhibition
2-[(4-chlorophenyl)disulfanyl]-1,3,4-oxadiazole
reversible inhibition
2-[(4-chlorophenyl)disulfanyl]pyrimidine
reversible inhibition
2-[(4-chlorophenyl)sulfonyl]-5-nitropyridine 1-oxide
-
-
2-[(4-nitrobenzyl)sulfanyl]-4-(3-nitrophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-[(4-nitrobenzyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
-
-
2-[3-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetamide
-
-
2-[4-(chloroacetyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-N-(3-chlorophenyl)acetamide
-
-
3,4',5,7,8-pentahydroxyflavone
i.e. herbacetin, efficiently blocks the enzymatic activity, suggested to be a template to design functionally improved inhibitors
3,4-dichloro-5-[2-(5-chloro-3-methyl-1-benzothien-2-yl)-2-oxoethyl]furan-2(5H)-one
-
-
3,4-dichloro-5-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]furan-2(5H)-one
-
-
3-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-(1H-imidazol-1-yl)-4,5-dihydro-1H-pyrazole
-
-
3-(N-L-gamma-Glu-L-Ala)-1,1,1-trifluoropropan-2-one
-
-
3-benzyl-1-[(6,7-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
-
-
3-benzyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
-
0.01 mM, 40% inhibition
3-[(2-furylmethyl)amino]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
-
-
3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]-4-hydroxyquinolin-2-(1H)one
-
-
3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]-4-methoxyquinolin-2-(1H)one
-
-
3-[1-(4-ethoxyphenyl)-1H-tetrazol-5-ylthio]-4-hydroxyquinolin-2-(1H)one
-
-
3-[N-(N-benzyloxycarbonyl-L-Leu)]-4-phenyl-1,1,1-trifluorobutan-2-one
-
-
3-[N-(N-benzyloxycarbonyl-L-Phe)]-4-phenyl-1,1,1-trifluorobutan-2-one
-
-
3-[N-(N-tert-butoxycarbonyl)-L-Leu]-1,1,1-trifluorobutan-2-one
-
-
3-[N-[N-benzyloxycarbonyl-L-Ala-L-Val-L-Leu]]-4-phenyl-1,1,1-trifluorobutan-2-one
-
-
3-[N-[N-decanoyl-L-Leu]]-4-phenyl-1,1,1-trifluorobutan-2-one
-
-
3-{N-[N-tert-butoxycarbonyl-L-gamma-Glu(OtBu)-L-Ala]}-1,1,1-trifluoropropan-2-one
-
-
4,5-anhydro-2-([N-[(benzyloxy)carbonyl]-L-phenylalanyl]amino)-1,2-dideoxy-D-erythro-pent-3-ulose
-
-
4,6-dimethyl-2-[(4-methylphenyl)sulfonyl]-5-nitronicotinonitrile
-
-
4,6-dimethyl-5-nitro-2-(phenylsulfonyl)nicotinonitrile
-
-
4-((S)-2-((2S,3S)-2-((S)-2-acetamido-3-methylbutanamido)-3-(benzyloxy)butanamido)-4-methylpentanamido)-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)-5-oxohexanamide
-
-
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
interacts with allosteric site II, binding free energy -18.4 kcal/mol, shows antiviral activity
-
4-(3-nitrophenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-chlorophenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-chlorophenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide
interacts with substrate-bindung site, binding free energy -22.16 kcal/mol, shows antiviral activity
-
4-(4-methoxyphenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-methoxyphenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-methylphenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(4-methylphenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
-
-
4-(5-chloro-2-thienyl)-2-[(2-thienylsulfonyl)methyl]-1,3-thiazole
-
-
4-([[4-cyclohexyl-5-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl]methyl)-1,3-thiazol-2-amine
-
competitive inhibitor, 58.23% inhibition at 0.1 mM
4-benzyloxy-3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
-
-
4-benzyloxy-3-[1-(4-ethoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
-
-
4-benzyloxy-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
-
-
4-hydroxy-3-[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
-
-
4-hydroxy-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
-
-
4-methoxy-6-[([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)methyl]-2H-pyran-2-one
-
-
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N,N-dimethylaniline
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N-methylaniline
-
inhibition and irreversible mechanism-based inactivators, no irreversible inactivation with the C145A mutant enzyme
4-[(1H-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline
-
-
4-[(1S,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
interacts with allosteric site I, binding free energy -12.8 kcal/mol, shows antiviral activity
-
4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
-
competitive inhibitor, 49.14% inhibition at 0.1 mM
4-[(3,5-dibromo-4-hydroxyphenyl)sulfonyl]benzoic acid
-
-
4-[(E)-[(2-methoxyphenyl)imino]methyl]-2-phenyl-1,3-oxazol-5-yl acetate
-
-
4-[(Z)-[1-(4-fluorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]benzoic acid
-
-
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
4-[2-(2-benzyloxycarbonylamino-3-tert-butoxy-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
4-[[(4Z)-1-(3-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid
binding free energy-160.63 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
4-[[(4Z)-1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid
binding free energy-159.59 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
4-[[(4Z)-5-oxo-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid
binding free energy -178.83 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
5,7-dichloro-4-hydroxy-3-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1H-quinolin-2-one
-
-
5,7-dichloro-4-hydroxy-3-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl]quinolin-2(1H)-one
-
-
5,7-dihydroxy 4',6-dimethoxyflavone 7-rutinoside
i.e. pectolinarin, efficiently blocks the enzymatic activity, suggested to be a template to design functionally improved inhibitors
5-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(3-methyl-4-nitroisoxazol-5-yl)thiophene-2-carboxamide
-
-
5-(4-methylpiperidine-1-sulfonyl)-1-phenyl-1H-indole-2,3-dione
-
5-(4-methylpiperidine-1-sulfonyl)-1H-indole-2,3-dione
-
5-amino-1-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indole-2,3-dione
binding free energy -169.15 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
5-bromo-2-[(2Z)-2-[5-cyano-1-(3-hydroxypropyl)-4-methyl-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene]hydrazinyl]benzoic acid
-
-
5-bromopyridin-3-yl thiophene-2-carboxylate
-
-
5-chloropyridin-3-yl (3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
-
-
5-chloropyridin-3-yl 1-acetyl-1H-indole-4-carboxylate
-
-
5-chloropyridin-3-yl 1-acetyl-1H-indole-5-carboxylate
-
-
5-chloropyridin-3-yl 1-naphthoate
-
-
5-chloropyridin-3-yl 1-[(3-nitrophenyl)sulfonyl]-1H-indole-5-carboxylate
-
-
5-chloropyridin-3-yl 1-[(4-methylphenyl)sulfonyl]-1H-indole-5-carboxylate
-
-
5-chloropyridin-3-yl 1H-indole-2-carboxylate
-
-
5-chloropyridin-3-yl 1H-indole-4-carboxylate
-
-
5-chloropyridin-3-yl 1H-indole-5-carboxylate
-
-
5-chloropyridin-3-yl 1H-indole-6-carboxylate
-
-
5-chloropyridin-3-yl 1H-indole-7-carboxylate
-
-
5-chloropyridin-3-yl 2-nitrobenzoate
-
-
5-chloropyridin-3-yl 2-oxo-2H-chromene-3-carboxylate
-
-
5-chloropyridin-3-yl 3-nitrobenzoate
-
-
5-chloropyridin-3-yl 4-chlorobenzoate
-
-
5-chloropyridin-3-yl 5-(2-nitrophenyl)-2-furoate
-
-
5-chloropyridin-3-yl 5-(3-nitrophenyl)-2-furoate
-
-
5-chloropyridin-3-yl 5-(4-chloro-2-nitrophenyl)-2-furoate
-
-
5-chloropyridin-3-yl 5-(4-chlorophenyl)-2-furoate
-
-
5-chloropyridin-3-yl 5-(4-nitrophenyl)-2-furoate
-
-
5-chloropyridin-3-yl isonicotinate
-
-
5-chloropyridin-3-yl nicotinate
-
-
5-chloropyridin-3-yl thiophene-2-carboxylate
-
-
5-[(4-chlorophenyl)sulfonyl]pyrimidine-2,4-diamine
-
-
6-oxo-4-phenyl-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
-
-
acetyl-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
-
-
acetyl-leucylalanyl-alanyl-ketomethyl(cycloglutamine)-phthalhydrazide
-
-
acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
-
-
acetyl-Thr-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
-
-
acetyl-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
-
-
acetyl-valyl-(O-benzyloxy)threonyl-leucyl-ketomethyl(cycloglutamine)-phthalhydrazide
-
-
amentoflavone
binding affinity -9.4 kcal/mol, ligand induces conformational changes in the protein with decreased surface area and higher stability. Compound possess promising druglikeness properties
apigenin-7-O-rhamnoglucoside
i.e. rhoifolin, efficiently blocks the enzymatic activity, suggested to be a template to design functionally improved inhibitors
benzyl ((2S,3R)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(5-(2-methoxyphenyl)thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(5-(4-methoxyphenyl)thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-1-oxohexan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-(methylthio)-1-oxobutan-2-yl)carbamate
-
-
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
-
benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-1-(5-(p-tolyl)thiazol-2-yl)propan-2-yl)amino)pentan-2-yl)carbamate
-
-
benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-1-(5-phenylthiazol-2-yl)propan-2-yl)amino)pentan-2-yl)carbamate
-
-
benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate
-
-
benzyl [(1S)-1-benzyl-3-chloro-2-oxopropyl]carbamate
-
potent and selective inhibitor
benzyl [(1S)-3-chloro-1-(4-fluorobenzyl)-2-oxopropyl]carbamate
-
potent and selective inhibitor
benzyl [(1S)-3-chloro-1-(naphthalen-2-ylmethyl)-2-oxopropyl]carbamate
-
potent and selective inhibitor
benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
-
-
benzyl [(2R)-4-[(5,8-dihydronaphthalene-1-carbonyl)amino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)
-
benzyl [(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diethylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
benzyl [(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diethylamino)-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
benzyl [(2S)-1-[[(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
benzyl [(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
benzyl [(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
-
-
benzyl [(2S)-3-(naphthalen-1-yl)-1-oxo-1-[2-[(3S)-2-oxopyrrolidin-3-yl]acetamido]propan-2-yl]carbamate
compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)
-
benzyl [(7S,8R,9R,10S)-8,9-dihydroxy-7,10-bis(1H-indol-3-ylmethyl)-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
-
highly selective for the 3CL protease and that no inhibitionis observed against HIV protease at 0.1 mM
benzyl [1-([(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino)-3-(naphthalen-1-yl)-1-oxopropan-2-yl]carbamate
compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)
-
betulinic acid
-
competitive
bisdemethoxycurcumin
docking score -7.3 kcal/mol, forms hydrogen bonds with amino acid residues Lys290, Gly248, His235, Thr341, and Glu340
bis[1,3]thiazolo[4,5-b:5',4'-e]pyridine-2,6-diamine
-
-
Bz-Ala-Val-Leu-Phe-trifluromethyl ketone
-
-
Bz-Val-Asn-Ser-Thr-Leu-Gln-CMK
-
-
celastrol
-
competitive inhibitor
demethoxycurcumin
docking score -7.02 kcal/mol, forms hydrogen bonds with residue His163
deoxyneocryptotanshinone
binding affinity -6.6 kcal/mol, interacts with amino acid residue Gln 110
diethyl (2E,2'E)-3,3'-[sulfonylbis(benzene-4,1-diylimino)]bis(2-cyanoprop-2-enoate)
-
-
dihydrotanshinone
binding affinity -6.8 kcal/mol, interacts with amino acid residue Gln 110
DTT
-
80% of enzyme activity inhibited in the presence of 2.5 mM DTT
ellagic acid
occupies a binding mode at the active site of 3CLpro, with hydrogen bonds with residues Cys44, Asn142, His164 and Gln189, and it forms hydrophobic interactions with residues Asn142, Cys145, Met165 and Met166, and pi-pi stacking with His41
epigallocatechin gallate
displays hydrophobic interactions with 3CLpro residues Met49, Met165 and Gln189, and hydrogen bonds with residues Asp187 and Glu166
esculetin-4-carboxylic acid ethyl ester
-
a novel class of anti-SARS agents from the tropical marine sponge Axinella corrugata
ethyl (2E)-4-[(N-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-L-phenylalanyl)amino]-5-phenylpent-2-enoate
-
-
ethyl (2E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[[(5-methylisoxazol-3-yl)carbonyl]amino]-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
-
-
ethyl (2E,4S)-4-[[(2R,5S)-5-[(N-tert-butyl-L-seryl)amino]-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
-
-
ethyl (2E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-[[(5-methylisoxazol-3-yl)carbonyl]amino]-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
-
-
ethyl 3-((5S,8S)-2-(3-amino-3-oxopropyl)-5-benzyl-8-isobutyl-4,7,10-trioxo-12-phenyl-11-oxa-2,3,6,9-tetraazadodecan-1-oyl)oxirane-2-carboxylate
-
-
extracts of Rheum palmatum
-
-
-
gallocatechin gallate
binding affinity -9.4 kcal/mol, ligand induces conformational changes in the protein with decreased surface area and higher stability. Compound possess promising druglikeness properties
iguesterin
-
competitive inhibitor
kazinol-A
good binding affinity
-
lopinavir
displays hydrogen bond interactions with residues Thr26, Thr24, and a glide score of -6.12 kcal/mol and glide energy of -51.77 kcal/mol
methyl 3-([N-[(benzyloxy)carbonyl]-L-valyl]amino)-5-fluoro-4-oxopentanoate
-
potent and selective inhibitor
methyl 4-hydroxy-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
-
-
myricetin
docking score -6.15 kcal/mol
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-benzo[d]imidazole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-indole-3-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-3-ethyl-5-methoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-hydroxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-isobutoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-isopropoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-chloro-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-hydroxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-methoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-methoxy-3-methyl-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-oxopyrrolidine-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-6-methoxy-1H-indole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)benzofuran-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[d]thiazole-2-carboxamide
-
-
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)indoline-2-carboxamide
-
-
N-(1-benzylpiperidin-4-yl)-2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-2-(pyridin-3-yl)acetamide
-
-
-
N-(2,2'-bithien-5-ylmethyl)-1,3-dimethyl-4-nitro-1H-pyrazol-5-amine
-
-
N-(2-allylthiophenyl)cinnamide
-
-
N-(2-benzylthiophenyl)cinnamide
-
-
N-(2-carbomethoxyethylthiophenyl)cinnamide
-
-
N-(2-chloro-4-nitrophenyl)-Nalpha-[[4-(dimethylamino)phenyl]carbonyl]phenylalaninamide
-
-
N-(2-cinnamoylthiophenyl)cinnamide
-
-
N-(2-[2-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]hydrazinyl]-4-methylpentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
-
N-(2-[2-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]hydrazinyl]-4-methylpentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
-
N-(2-[[3-(dimethylamino)propyl]sulfanyl]phenyl)-3-phenylpropanamide
-
-
N-(3-methoxyphenyl)glycyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
-
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-1-(5-methylpyrazin-2-yl)-2-oxoethyl)acetamide
-
-
-
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl) acetamide
-
-
-
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-4-yl)ethyl)acetamide
-
-
-
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl)acetamide
-
-
-
N-(4-(tert-butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-4-hydroxybut-2-ynamide
-
-
-
N-(4-aminophenyl)-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
-
-
N-(4-methyl-2-[2-[(2S)-1-oxo-3-(thiophen-2-yl)propan-2-yl]hydrazinyl]pentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
-
N-(4-methyl-2-[2-[(2S)-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
-
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
compound shows a broad spectrum of anti-viral activities. Water molecules enter the free binding S regions and weaken protein-inhibitor fundamental interactions gradually. N142, G143, and H163 are the essential residues, which cause key protein-ligand interactions
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-1,2-oxazole-5-carboxamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2,2-dimethylpropanamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2-methylpropanamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)benzamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclobutanecarboxamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclohexanecarboxamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclopropanecarboxamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)propanamide
-
-
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)thiophene-2-carboxamide
-
-
N-(4-[[(4Z)-5-oxo-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]phenyl)acetamide
binding free energy -225.01 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties
-
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
binding energy -59.6 kJ/mol
-
N-(furan-2-ylmethyl)-2-[[5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl]sulfanyl]acetamide
-
competitive inhibitor, 53.27% inhibition at 0.1 mM
N-acetyl-Ala-Val-Cha-His
-
N-acetyl-Asn-Val-Cha-His
-
N-acetyl-DSFDQ
micromolar inhibitor
N-acetyl-ESTLQ
micromolar inhibitor
N-acetyl-L-threonyl-N-[(3R,4S,4aR,8aS)-2-(4-bromobenzoyl)-3-([[(2S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl]amino]methyl)decahydroisoquinolin-4-yl]glycinamide
-
N-acetyl-L-threonyl-N-[(3R,4S,4aR,8aS)-3-([[(2S)-1,1-bis(ethylsulfanyl)-3-(1H-imidazol-4-yl)propan-2-yl]amino]methyl)-2-(4-bromobenzoyl)decahydroisoquinolin-4-yl]glycinamide
-
N-acetyl-NSFSQ
micromolar inhibitor
N-acetyl-NSTSQ
micromolar inhibitor
N-acetyl-Ser-Ala-Val-Cha-His
-
N-acetyl-Ser-Ala-Val-Leu-His
-
N-acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CH=CHCOOEt
-
N-acetyl-Ser-Ala-Val-Leu-NHCH-(CH2CH2CON(CH3)2)-CHO
-
N-acetyl-Ser-Ala-Val-Leu-NHCH[CH2CH2CON(CH3)2]CH2CH2CH=CHCOOC2H5
-
N-acetyl-Ser-Ala-Val-Phe-His
-
N-acetyl-Ser-Val-Cha-His
-
N-acetyl-Thr-Val-Cha-His
-
N-benzyl-2-(N-(4-(tert-butyl)phenyl)-2-chloroacetamido)-2-(pyridin-3-yl)acetamide
-
-
-
N-ethyl-N-phenyldithiocarbamic acid zinc
-
-
N-tert-butyl-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
-
-
N-tert-butyl-L-seryl-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-phenylalaninamide
-
-
N-tert-butyl-L-seryl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-[2-(2-oxopyrrolidin-3-yl)ethyl]but-2-en-1-yl]-L-leucinamide
-
-
N-[(1E)-3-[(2E)-2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
-
competitive inhibitor, 56.11% inhibition at 0.1 mM
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
N-[(1Z)-3-[[3-(dimethylamino)propyl]amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
-
competitive inhibitor, 81.43% inhibition at 0.1 mM
N-[(1Z)-3-[[3-(dimethylamino)propyl]amino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
-
competitive inhibitor, 82.59% inhibition at 0.1 mM
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-Na-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
-
N-[(5-methyl-4,5-dihydro-1H-pyrazol-3-yl)carbonyl]-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-leucinamide
-
-
N-[(5-methyl-4,5-dihydro-1H-pyrazol-3-yl)carbonyl]-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-phenylalaninamide
-
-
N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]pent-2-en-1-yl]-L-leucinamide
-
inhibits the viral protease, thus preventing CVB3 genome replication
N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl-N-[(3S)-6-amino-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1,5-dioxo-1,5-di(1,3-thiazol-2-yl)pentan-2-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-5-(morpholin-4-yl)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-1,1,1-trifluoro-6-(morpholin-4-yl)-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-carboxy-1,1,1-trifluoro-2-oxopentan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-6-[benzyl(methyl)amino]-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-L-phenylalaninamide
-
inhibits the viral protease, thus preventing CVB3 genome replication
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S,2E)-4-cyclopropyl-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]but-2-en-1-yl]-L-leucinamide
-
-
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]but-2-en-1-yl]-L-leucinamide
-
-
N-[2-(2-cyanocinnamoylthio)phenyl]-2-cyanocinnamide
-
-
N-[2-(2-pyridylmethylthio)phenyl]cinnamide
-
-
N-[2-(3-dimethylaminopropylthio)phenyl]-2-cyanocinnamide
-
-
N-[2-(3-pyridylmethylthio)phenyl]cinnamide
-
-
N-[3-(5-tert-butyl-2-methyl-3-furyl)-1H-pyrazol-5-yl]thiophene-2-sulfonamide
-
-
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
N-[4-(2-acetylpyridin-3-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
-
-
N-[4-(2-acetylpyrimidin-5-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
-
-
N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-ethyl-1H-benzimidazol-2-amine
-
-
N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine
-
-
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
interacts with allosteric site I, binding free energy -19.9 kcal/mol, shows antiviral activity
-
N-[4-(acetylamino)phenyl]-2-(1H-benzimidazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
-
-
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
noncovalent inhibitor, evalutation of unbinding pathways, Met49 and Gln189 are important residues for interactions
-
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-3-yl)-2-oxoethyl]acetamide
-
-
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
-
-
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(1H-1,2,3-triazol-1-yl)acetamide
-
-
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide
-
-
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide
-
-
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide
-
-
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-[4-(trimethylsilyl)-1H-1,2,3-triazol-1-yl]acetamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-3-methoxypropanamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]benzamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclobutanecarboxamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
-
-
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]propanamide
-
-
N-[4-[(4-chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl]thiophene-2-carboxamide
-
-
N-[[3-(dimethylamino)phenoxy]acetyl]-L-valyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
-
N2-[(benzyloxy)carbonyl]-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
NaCl
-
80% of enzyme activity inhibited in the presence of 100 mM NaCl
Nalpha-[(2E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-D-phenylalaninamide
-
NP-40
-
80% of enzyme activity inhibited in the presence of 0.1% NP-40
phenylmercuric acetate
-
-
Phenylmercuric nitrate
-
-
pristimerin
-
competitive inhibitor
quercetin-3-neohesperidoside-7-rhamnoside
binding affinity -8.8 kcal/mol, aditionally binds to viral protease PLpro
-
quercetin-3-[rhamnosyl-(1->2)-alpha-L-arabinopyranoside]
binding affinity -8.8 kcal/mol, aditionally binds to viral protease PLpro
-
raloxifene
binding energy -66.1 kJ/mol
resveratrol
shows labile interactions
ritonavir
displays hydrogen bond interactions with residues Gly143, Asn142, Glu166, Gln189, and a glide score of -10.4 kcal/mol and glide energy of -7.3 kcal/mol
S-[5-(trichloromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
-
-
scutellarin
docking score -7.13 kcal/mol, forms hydrogen bonds with residues Gly143 and His163
sulfonyldi-4,1-phenylene bis(2,3,3-trichloroacrylate)
-
-
tafenoquine
-
8-aminoquinoline antimalarial drug, directly inhibits SARS-CoV-2 Mpro in vitro. Tafenoquine binding reduces the helical content but also induces local conformational changes in SARS-CoV-2 Mpro, resulting in resistance to trypsin digestion. Tafenoquine inhibits SARS-CoV-2 production in a cell culture system
-
tanshinone A
binding affinity -6.7 kcal/mol, interacts with amino acid residue Gln 110
-
tanshinone B
binding affinity -6.8 kcal/mol
-
tanshinone C
binding affinity -7.0 kcal/mol, interacts with amino acid residue Gln 110
-
tert-butyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
-
tert-butyl (3S)-3-[[(benzyloxy)carbonyl]amino]-5-bromo-4-oxopentanoate
-
potent and selective inhibitor
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
tetraethyl 2,2'-[sulfonylbis(benzene-4,1-diyliminomethylylidene)]dipropanedioate
-
-
theaflavin-3,3-digallate
good binding affinity
tingenone
-
competitive inhibitor
toluene-3,4-dithiolato zinc
-
-
Val-Thr-Leu-Gln
tetrapeptide derived from the C-terminal portion of the enzyme, mutation of residue Phe in P2 position to Leu
Val-Thr-Phe-Gln
wild-type tetrapeptide derived from the C-terminal portion of the enzyme
Z-Val-Leu-Ala(-pyrrolidone-3-yl)-2-benzothiazole
-
-
zinc N-ethyl-N-phenyldithiocarbamate
-
-
[3-([[3-(dihydroxyboranyl)benzyl]oxy]carbonyl)-5-nitrophenyl]boronic acid
-
-
[benzene-1,2-diylbis[methanediylcarbamoyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
[benzene-1,2-diylbis[methanediyloxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
[benzene-1,3-diylbis[oxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
[benzene-1,4-diylbis[carbamoyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
[benzene-1,4-diylbis[oxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
(-)-epigallocatechin-3-gallate
remarkable inhibitory activity against SARS-CoV-2 3CLpro. In molecular docking, (-)-Epigallocatechin-3-gallatestrongly interacts with the substrate binding pocket of SARS-CoV-2 3CLpro, forming hydrogen bonds with catalytic residues C145 and H41
(-)-epigallocatechin-3-gallate
remarkable inhibitory activity against SARS-CoV-2 3CLpro. In molecular docking, (-)-Epigallocatechin-3-gallatestrongly interacts with the substrate binding pocket of SARS-CoV-2 3CLpro, forming hydrogen bonds with catalytic residues C145 and H41
1,2,3,4,6-pentagalloylglucose
remarkable inhibitory activity against SARS-CoV-2 3CLpro. In molecular docking, 1,2,3,4,6-pentagalloylglucose strongly interacts with the substrate binding pocket of SARS-CoV-2 3CLpro, forming hydrogen bonds with catalytic residues C145 and H41
-
1,2,3,4,6-pentagalloylglucose
remarkable inhibitory activity against SARS-CoV-2 3CLpro. In molecular docking, 1,2,3,4,6-pentagalloylglucose strongly interacts with the substrate binding pocket of SARS-CoV-2 3CLpro, forming hydrogen bonds with catalytic residues C145 and H41
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0017 microM
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0058 microM
-
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
-
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.012 microM
-
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
-
-
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0088 microM
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0023 microM
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0029 microM
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
-
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0076 microM
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
-
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0019 microM
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
-
-
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
cytopathic effect inhibition assay, EC50 value 0.0038 microM
-
curcumin
forms hydrogen bonds with 3CLpro residues Gln192 and Arg188
GC376
-
peptidomimetic antiviral drug. A single amino acid change of N25S, but not A252S or K260N, leads to a statistically significant increase in the IC50 value as compared to that of wild-typwe enzyme
ML300
-
ML300
cytopathic effect inhibition assay, EC50 value 0.020 microM
ML300
-
enzyme bound with a ML300 analogue highlights a unique induced-fit reorganization of the S2-S4 binding pockets leading to the first submicromolar non-covalent 3CLpro inhibitors retaining a single amide bond
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
noncovalent inhibitor, evaluation of unbinding pathways
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
-
-
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
-
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
cytopathic effect inhibition assay, EC50 value 0.0005 microM
-
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
-
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
cytopathic effect inhibition assay, EC50 value 0.0012 microM
-
quercetin
-
quercetin
docking score -6.58 kcal/mol, forms hydrogen bonds with residues Asn142, Gly143, Ser144, Leu141, Cys145, His41, and Thr26
remdesivir
displays hydrogen bond interactions with residues Gln189, Thr26, Gly143, Glu166, and a glide score of -6.97 kcal/mol and glide energy of -55.35 kcal/mol
remdesivir
binding affinity -8.8 kcal/mol, binding free energy -241.4 kcal/mol
remdesivir
binding affinity -6.4 kcal/mol, aditionally binds to viral protease PLpro
savinin
good binding affinity
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
MN908947
-
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
-
additional information
curcumin derivatives with reliable ADME profile and high molecular binding potency as inhibitors of PLpro. High-affinity ligand-PLpro protein complexes involve residues Lys157, Glu161, Asp164, Arg166, Glu167, Met208, Pro247, Pro248, Tyr264, Tyr273 and Asp302 residues of PLpro
-
additional information
molecular docking approach in conjugation with molecular dynamics simulations to find potential inhibitors of Mpro. N-substituted isatin derivatives and pyrazolone compounds can be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2
-
additional information
-
molecular docking approach in conjugation with molecular dynamics simulations to find potential inhibitors of Mpro. N-substituted isatin derivatives and pyrazolone compounds can be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2
-
additional information
identification of quercetin derivatives as inhibitors based on molecular docking and dynamics simulation studies
-
additional information
-
the active ingredients in the oral mouth rinse products are not inhibitory: aloin A, aloin B, chlorhexidine, eucalyptol, hexetidine, menthol, triclosan, methyl salicylate, sodium fluoride and povidone
-
additional information
-
molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro
-
additional information
-
based on the X-ray structure of 3CLPro co-crystallized with a trans-alpha,beta-unsaturated ethyl ester, a set of QM/QM and QM/MM calculations are performed, yielding three models with increasingly higher the number of atoms. It is suggested 3CLPro inhibitors need small polar groups to decrease the energy barrier for alkylation reaction. The results can be useful for the development of new compounds against SARS
-
additional information
-
extracts from Rheum palmatum have a high level of inhibitory activity against 3CL protease with IC50 of 0.01376 mg/ml and an inhibition rate of up to 96%
-
additional information
not inhibited by N-acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CH2CH-CHCOOEt and N-acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-(CH2)2-CH-CHCOOEt
-
additional information
-
the low inhibition potencies of known covalently interacting inhibitors may, at least in part, be attributed to insufficient fostering of the proton-transfer reaction
-
additional information
-
efforts to develop potent, non-covalent SARS-3CLpro inhibitors based upon a second chemical class of triazoles from our MLPCN screening campaign, detection of (benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamidophenyl carboxamides as enzyme inhibitors, noncovalent nanomolar inhibitors with an induced-fit binding, mechanism of action, overview. No inhibition by N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)benzamide, 2-methylpropyl (4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)carbamate, N-[4-(acetylamino)phenyl]-2-(1H-benzimidazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide, N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(1H-1,2,3-triazol-1-yl)acetamide, and N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-[4-(trimethylsilyl)-1H-1,2,3-triazol-1-yl]acetamide
-
additional information
-
design, synthesis, and biological evaluation of dipeptide-type enzyme inhibitors, docking and structure-activity relationship studie, overview
-
additional information
-
development of potent dipeptide-type SARS-CoV 3CL protease inhibitors with novel P3 scaffolds, design, synthesis, biological evaluation, and molecular docking studies, overview
-
additional information
the fused ring structure of the decahydroisoquinolin functions as a scaffold for SARS 3CLpro inhibitors. Interactions take place at the S1 and S2 sites, as well as additional interactions at the N-substituent of the inhibitors
-
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0.0013
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((E)-3-(3,4-dimethoxyphenyl)acrylamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0007
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((E)-3-(4-methoxyphenyl)acrylamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0000031
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-((S)-2-(2-(3-(dimethylamino)phenoxy)acetamido)-3-methylbutanamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0013
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((2-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0007
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((3-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00069
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((4-methoxyphenyl)amino)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0074
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(3-(dimethylamino)phenoxy)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00061
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-hydroxyphenoxy)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00042
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-methoxyphenyl)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00061
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(3-(4-methoxyphenyl)propanamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00069
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-cinnamamido-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0000041
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-((S)-3-methyl-2-(2-phenoxyacetamido)butanamido)pentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0032
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-phenoxyacetamido)pentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0032
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-phenylacetamido)pentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0074
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(3-(pyridin-3-yl)propanamido)pentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0059
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(3-methylbutanamido)pentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00042
(S)-N-((S)-1-(bnzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-methoxyphenoxy)acetamido)-4-methylpentanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00037
1-(naphthalen-2-ylmethyl)-2,3-dioxo-2,3-dihydro-1H-indole-5-carboxamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00017
1-hydroxypyridine-2-thione zinc
-
-
0.0000229
1-[(1H-benzimidazol-5-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
-
0.0000123
1-[(1H-indol-2-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
-
0.0000075
1-[(1H-indol-5-ylcarbonyl)oxy]-1H-1,2,3-benzotriazole
-
-
0.061
1-[bis(4-chlorophenyl)methyl]-3-[2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium
-
-
0.0000138
1-[[(5-fluoro-1H-indol-2-yl)carbonyl]oxy]-1H-1,2,3-benzotriazole
-
-
0.00034
2,5-bis[[(benzyloxy)carbonyl]amino]-1,2,5,6-tetradeoxy-1,6-di-1H-indol-3-yl-L-iditol
-
-
0.0000075
2-(1H-benzotriazol-1-yl)-1-(1H-indol-5-yl)ethanone
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0006
2-([N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl]amino)-5-[[(2S,5S)-5-[[(benzyloxy)carbonyl]amino]-2-(1-methylethyl)-4-oxohexanoyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol
-
-
0.0000195
2-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]aniline
-
-
0.0022
4,5-anhydro-2-([N-[(benzyloxy)carbonyl]-L-phenylalanyl]amino)-1,2-dideoxy-D-erythro-pent-3-ulose
-
-
0.0000111
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline
-
-
0.0000174
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N,N-dimethylaniline
-
-
0.0000121
4-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-N-methylaniline
-
-
0.0111
4-[(1H-benzotriazol-1-yloxy)carbonyl]-N,N-diethylaniline
-
pH and temperature not specified in the publication
0.00226
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
0.00066
4-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
0.000058
4-[2-(2-benzyloxycarbonylamino-3-tert-butoxy-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
-
-
0.000065
5-chloropyridin-3-yl 1H-indole-2-carboxylate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.029
benzyl ((2S,3R)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0025
benzyl ((S)-1-(((S)-1-(5-(2-methoxyphenyl)thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.052
benzyl ((S)-1-(((S)-1-(5-(4-methoxyphenyl)thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0012
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0016
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-1-oxohexan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00171
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0094
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-(methylthio)-1-oxobutan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00046
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.037
benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-1-(5-(p-tolyl)thiazol-2-yl)propan-2-yl)amino)pentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00066
benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-1-(5-phenylthiazol-2-yl)propan-2-yl)amino)pentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.000053 - 0.0006
benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate
0.000306
benzyl [(1S)-1-benzyl-3-chloro-2-oxopropyl]carbamate
-
-
0.00038
benzyl [(1S)-3-chloro-1-(4-fluorobenzyl)-2-oxopropyl]carbamate
-
-
0.000371
benzyl [(1S)-3-chloro-1-(naphthalen-2-ylmethyl)-2-oxopropyl]carbamate
-
-
0.0006
benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
-
-
0.159
benzyl [(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diethylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
0.0493
benzyl [(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diethylamino)-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
0.112
benzyl [(2S)-1-[[(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
0.614
benzyl [(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
-
-
0.462
benzyl [(2S)-1-[[(2S)-5-(diethylamino)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
-
-
0.000073
benzyl [(7S,8R,9R,10S)-8,9-dihydroxy-7,10-bis(1H-indol-3-ylmethyl)-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
-
-
0.0082
betulinic acid
-
-
0.0005
ethyl (2E)-4-[(N-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-L-phenylalanyl)amino]-5-phenylpent-2-enoate
-
-
0.0137
Hexachlorophene
-
-
8.7e-17
lopinavir
-
in silico binding studies
0.000512
methyl 3-([N-[(benzyloxy)carbonyl]-L-valyl]amino)-5-fluoro-4-oxopentanoate
-
-
0.000022
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-benzo[d]imidazole-2-carboxamide
-
pH and temperature not specified in the publication
0.000065
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.00068
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-indole-3-carboxamide
-
pH and temperature not specified in the publication
0.0027
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
-
pH and temperature not specified in the publication
0.0075
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-3-ethyl-5-methoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.000026
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-hydroxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.00003
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-isobutoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.000048
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-isopropoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.0000063
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.000028
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-chloro-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.00016
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-hydroxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.000067
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-methoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.0067
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-methoxy-3-methyl-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.0027
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-5-oxopyrrolidine-2-carboxamide
-
pH and temperature not specified in the publication
0.00033
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-6-methoxy-1H-indole-2-carboxamide
-
pH and temperature not specified in the publication
0.014
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)benzofuran-2-carboxamide
-
pH and temperature not specified in the publication
0.0008
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[d]thiazole-2-carboxamide
-
pH and temperature not specified in the publication
0.00012
N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)indoline-2-carboxamide
-
pH and temperature not specified in the publication
0.00003
N-(2-chloro-4-nitrophenyl)-Nalpha-[[4-(dimethylamino)phenyl]carbonyl]phenylalaninamide
-
-
0.323
N-(2-[[3-(dimethylamino)propyl]sulfanyl]phenyl)-3-phenylpropanamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00039
N-(3-methoxyphenyl)glycyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
pH and temperature not specified in the publication
0.04124
N-acetyl-DSFDQ
in 40 mM Tris-HCl buffer, pH 7.3, temperature not specified in the publication
0.00827
N-acetyl-ESTLQ
in 40 mM Tris-HCl buffer, pH 7.3, temperature not specified in the publication
0.04098
N-acetyl-NSFSQ
in 40 mM Tris-HCl buffer, pH 7.3, temperature not specified in the publication
0.07273
N-acetyl-NSTSQ
in 40 mM Tris-HCl buffer, pH 7.3, temperature not specified in the publication
0.001
N-ethyl-N-phenyldithiocarbamic acid zinc
-
-
0.0032
N-tert-butyl-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.00224
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-Na-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
in 40 mM Tris-HCl buffer, pH 7.3, temperature not specified in the publication
0.000038
N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]pent-2-en-1-yl]-L-leucinamide
-
-
0.297
N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.135
N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl-N-[(3S)-6-amino-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.0452
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1,5-dioxo-1,5-di(1,3-thiazol-2-yl)pentan-2-yl]-L-leucinamide
-
-
0.0000041
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
pH and temperature not specified in the publication
0.0022
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]-L-leucinamide
-
-
0.478
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-5-(morpholin-4-yl)-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-L-leucinamide
-
-
0.021
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-1,1,1-trifluoro-6-(morpholin-4-yl)-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.116
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-carboxy-1,1,1-trifluoro-2-oxopentan-3-yl]-L-leucinamide
-
-
0.363
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.0341
N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-6-[benzyl(methyl)amino]-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.000054
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-L-phenylalaninamide
-
-
0.000099
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S,2E)-4-cyclopropyl-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]but-2-en-1-yl]-L-leucinamide
-
-
0.000058
N-[(benzyloxy)carbonyl]-O-tert-butylthreonyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]but-2-en-1-yl]-L-leucinamide
-
-
2.1e-16
N-[3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl]-2-methylfuran-3-carboxamide
-
in silico binding studies
0.0000031
N-[[3-(dimethylamino)phenoxy]acetyl]-L-valyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
-
pH and temperature not specified in the publication
0.584
N2-[(benzyloxy)carbonyl]-N-[(3S)-6-(dipropylamino)-1,1,1-trifluoro-2,6-dioxohexan-3-yl]-L-leucinamide
-
-
0.0007
phenylmercuric acetate
-
-
0.0003
Phenylmercuric nitrate
-
-
6e-18
promazine
-
in silico binding studies
0.023
tert-butyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0004
tert-butyl (3S)-3-[[(benzyloxy)carbonyl]amino]-5-bromo-4-oxopentanoate
-
-
0.000058
TG-0203770
-
in 10 mM MES, pH 6.5, and 25°C
0.000038
TG-0204998
-
in 10 mM MES, pH 6.5, and 25°C
0.000054
TG-0205221
-
in 10 mM MES, pH 6.5, and 25°C
0.000099
TG-0205486
-
in 10 mM MES, pH 6.5, and 25°C
0.0014
toluene-3,4-dithiolato zinc
-
-
0.0184
Val-Thr-Ala-Gln
pH 7.5, 30°C
0.0115
Val-Thr-Leu-Gln
pH 7.5, 30°C
0.126
Val-Thr-Phe-Gln
pH 7.5, 30°C
0.0000041
Z-Val-Leu-Ala(-pyrrolidone-3-yl)-2-benzothiazole
-
pH and temperature not specified in the publication
0.016
[3-([[3-(dihydroxyboranyl)benzyl]oxy]carbonyl)-5-nitrophenyl]boronic acid
-
-
0.00004
[benzene-1,2-diylbis[methanediylcarbamoyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
0.006
[benzene-1,2-diylbis[methanediyloxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
0.006
[benzene-1,3-diylbis[oxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
0.00004
[benzene-1,4-diylbis[carbamoyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
0.0045
[benzene-1,4-diylbis[oxycarbonyl(5-nitrobenzene-3,1-diyl)]]diboronic acid
-
-
0.000053
benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate
-
-
0.0006
benzyl (2S,3S)-3-tert-butoxy-1-((S)-3-cyclohexyl-1-oxo-1-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-ylamino)propan-2-ylamino)-1-oxobutan-2-ylcarbamate
-
-
Please wait a moment until the data is sorted. This message will disappear when the data is sorted.
0.0042 - 0.025
(-)-epigallocatechin-3-gallate
0.0071
(2E)-1-[3-(2-hydroperoxy-3-methylbut-3-en-1-yl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.005
(2E)-N-[2-[4-(dimethylamino)butyl]phenyl]-3-phenylprop-2-enamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.44
(2S)-2-(8[(1R,3S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.78
(2S)-2-([(1R,3R,4aR,8aS)-1-8[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.26
(2S)-2-([[(1S,3R,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.095
(2S)-2-([[(1S,3S,4aR,8aS)-1[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methylamino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.42
(2S)-2-([[(1S,4aR,8aS)-1-[[benzyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.1
(2S)-2-([[(1S,4aR,8aS)-1-[[butyl(methyl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.175
(2S)-2-([[(3R,4aS,8aR)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.057
(2S)-2-([[(3R,4aS,8aR)-2-(4-fluorophenyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.7, 37°C
0.24
(2S)-2-([[(3R,4aS,8aR)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.041
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.063
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.7, 37°C
0.057
(2S)-2-([[(3S,4aR,8aS)-2-(4-fluorobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.108
(2S)-2-([[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.7, 37°C
0.135
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-2-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.135
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-3-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.108
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.068
(2S)-2-([[(3S,4aR,8aS)-2-benzoyldecahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.42
(2S)-3-(1H-imidazol-4-yl)-2-([[(1S,4aR,8aS)-1-[[methyl(prop-2-en-1-yl)amino]methyl]octahydro-1H-2-benzopyran-3-yl]methyl]amino)propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C, mutant enzyme R188I
0.0362
(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.00066
(5S,8S,11S,E)-methyl 8-isobutyl-5-isopropyl-3,6,9-trioxo-11-(((S)-2-oxopyrrolidin-3-yl)methyl)-1-phenyl-2-oxa-4,7,10-triazatetradec-12-en-14-oate
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.065
(R)-N-(E)-3',4',5'-trimethoxy-3-phenylprop-2-enoicserine(benzoyl)cyclohexylamide
Severe acute respiratory syndrome-related coronavirus
pH 4.0, temperature not specified in the publication
0.03
(R)-N-cinnamoyl serine(benzoyl)cyclohexylamide
Severe acute respiratory syndrome-related coronavirus
pH 4.0, temperature not specified in the publication
0.0006
(S)-2-((2S,3R)-2-((S)-2-acetamido-3-methylbutanamido)-3-(benzyloxy)butanamido)-4-methyl-N-((S)-4-(5-nitro-1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)-3-oxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)pentanamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.215
(S)-2-[([(3R,4aS,8aR)-2-[3-(phenylamino)-propan-1-carbonyl]decahydroisoquinolin-3-yl]methyl)amino]-3-(1H-imidazol-4-yl)-propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.276
(S)-2-[([(3S,4aR,8aS)-2-[3-(phenylamino)-propan-1-carbonyl]decahydroisoquinolin-3-yl]methyl)amino]-3-(1H-imidazol-4-yl)-propanal
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.000065
(S)-N-((S)-1-(((S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl)amino)-3-cyclohexyl-1-oxopropan-2-yl)-2-((S)-2-((S)-2-acetamido-3-hydroxypropanamido)propanamido)-3-methylbutanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.014
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((2-methoxyphenyl)amino)acetamido)-4-methylpentanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.01
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-((3-methoxyphenyl)amino)acetamido)-4-methylpentanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.043
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-2-(2-(4-methoxyphenyl)acetamido)-4-methylpentanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0017
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-((S)-3-methyl-2-(2-phenoxyacetamido)butanamido)pentanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.024
(S)-N-((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-phenoxyacetamido)pentanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.025
1,1'-sulfonylbis(4-nitrobenzene)
Severe acute respiratory syndrome-related coronavirus
-
-
0.0037 - 0.0069
1,2,3,4,6-pentagalloylglucose
-
0.043
1,6-di(propan-2-yl)-N-(4-[[4-(prop-2-en-1-yl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
Severe acute respiratory syndrome-related coronavirus
mutant R188I, pH not specified in the publication, temperature not specified in the publication
0.00095
1-(1-benzothiophen-2-ylmethyl)-5-iodo-1H-indole-2,3-dione
Severe acute respiratory syndrome-related coronavirus
-
-
0.00037
1-(2-naphthylmethyl)-2,3-dioxoindoline-5-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.00037
1-(2-naphthylmethyl)isatin-5-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0081
1-butyl-N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1H-benzimidazol-2-amine
Severe acute respiratory syndrome-related coronavirus
-
-
0.0002
1-[(1H-indol-5-ylcarbonyl)oxy]-1H-benzotriazole
Severe acute respiratory syndrome-related coronavirus
-
-
0.012
1-[(4-chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
Severe acute respiratory syndrome-related coronavirus
-
-
0.06279
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-1,5-dihydro-2H-pyrrol-2-one
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.018
2',5'-dimethyl-3-(methylthio)-4'-nitro-5-(2-thienyl)-2'H-1,3'-bipyrazole-4-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0003
2,4-dichloro-5-methylphenyl 2,6-dinitro-4-(trifluoromethyl)phenyl sulfone
Severe acute respiratory syndrome-related coronavirus
-
-
0.000051
2-(1H-benzotriazol-1-yl)-N-(biphenyl-4-yl)-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0253
2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-N-[4-[(methylsulfonyl)amino]phenyl]acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.063 - 0.148
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
0.106 - 0.109
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
0.0015
2-(1H-benzotriazol-1-yl)-N-[4-(benzylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0021
2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.00097
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.93 - 0.95
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
0.002
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.657 - 0.746
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
-
0.032
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-arabinosyl-4H-chromen-4-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.043
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-galactosyl-4H-chromen-4-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.049
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-D-glucosyl-4H-chromen-4-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.024
2-(3',4'-dihydroxyphenyl)-5,7-dihydroxy-3-beta-L-fucosyl-4H-chromen-4-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.061
2-(3',4'-dihydroxyphenyl)-5-hydroxy-3,7-di(beta-D-galactosyl)-4H-chromen-4-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.04
2-(4,5-dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethanone
Severe acute respiratory syndrome-related coronavirus
-
-
0.0043
2-(4-aminophenyl)-6-methyl-1H-benzimidazole-7-sulfonic acid
Severe acute respiratory syndrome-related coronavirus
-
-
0.075
2-(5-bromopyridin-3-yl)-1-(2-(4-chlorophenyl)oxazol-5-yl)ethanone
Severe acute respiratory syndrome-related coronavirus
-
-
0.057
2-(5-bromopyridin-3-yl)-1-(5-(4-chlorophenyl)furan-2-yl)-2,2-difluoroethanone
Severe acute respiratory syndrome-related coronavirus
-
-
0.028
2-(5-bromopyridin-3-yl)-1-(5-(4-chlorophenyl)furan-2-yl)-2-fluoroethanone
Severe acute respiratory syndrome-related coronavirus
-
-
0.013
2-(5-bromopyridin-3-yl)-1-(5-(4-chlorophenyl)furan-2-yl)ethanone
Severe acute respiratory syndrome-related coronavirus
-
-
0.013
2-(5-bromopyridin-3-yl)-1-[5-(4-chlorophenyl)furan-2-yl]ethanone
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.197 - 0.208
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
0.206 - 0.328
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
0.25 - 0.39
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
-
0.171 - 0.214
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
-
0.333 - 0.336
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
-
0.00017
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-chlorophenethyl)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00024
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-methoxyphenethyl)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00052
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(3-phenylpropyl)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00028
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-(4-methoxyphenethyl)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00042
2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-N-cyclohexyl-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.0098
2-acetyl-3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
Severe acute respiratory syndrome-related coronavirus
-
-
0.007
2-benzyl-2H-isoindole-4,7-dione
Severe acute respiratory syndrome-related coronavirus
-
-
0.0103
2-methylpropyl [4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]carbamate
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0025
2-phenylethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.016
2-[(2-acetylphenyl)sulfonyl]benzoic acid
Severe acute respiratory syndrome-related coronavirus
-
-
0.0182
2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.000516
2-[(4-chlorophenyl)disulfanyl]-1,3,4-oxadiazole
Severe acute respiratory syndrome-related coronavirus
pH 7.3, 37°C
0.000684
2-[(4-chlorophenyl)disulfanyl]pyrimidine
Severe acute respiratory syndrome-related coronavirus
pH 7.3, 37°C
0.015
2-[(4-chlorophenyl)sulfonyl]-5-nitropyridine 1-oxide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0106
2-[(4-nitrobenzyl)sulfanyl]-4-(3-nitrophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0353
2-[(4-nitrobenzyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0361
2-[3-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.3, temperature not specified in the publication
-
0.0085
2-[4-(chloroacetyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-N-(3-chlorophenyl)acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.3, temperature not specified in the publication
-
0.03317
3,4',5,7,8-pentahydroxyflavone
Severe acute respiratory syndrome-related coronavirus
pH 6.5, 37°C
0.007
3,4-dichloro-5-[2-(5-chloro-3-methyl-1-benzothien-2-yl)-2-oxoethyl]furan-2(5H)-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.0025
3,4-dichloro-5-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]furan-2(5H)-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.0025
3-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-(1H-imidazol-1-yl)-4,5-dihydro-1H-pyrazole
Severe acute respiratory syndrome-related coronavirus
-
-
0.05
3-(N-L-gamma-Glu-L-Ala)-1,1,1-trifluoropropan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.0172
3-benzyl-1-[(6,7-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0172
3-benzyl-1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
Severe acute respiratory syndrome-related coronavirus
-
-
0.016
3-[(2-furylmethyl)amino]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.01
3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]-4-hydroxyquinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.002
3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]-4-methoxyquinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0125
3-[1-(4-ethoxyphenyl)-1H-tetrazol-5-ylthio]-4-hydroxyquinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.015
3-[N-(N-benzyloxycarbonyl-L-Leu)]-4-phenyl-1,1,1-trifluorobutan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.02
3-[N-(N-benzyloxycarbonyl-L-Phe)]-4-phenyl-1,1,1-trifluorobutan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.04
3-[N-(N-tert-butoxycarbonyl)-L-Leu]-1,1,1-trifluorobutan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.01
3-[N-[N-benzyloxycarbonyl-L-Ala-L-Val-L-Leu]]-4-phenyl-1,1,1-trifluorobutan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.05
3-[N-[N-decanoyl-L-Leu]]-4-phenyl-1,1,1-trifluorobutan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.04
3-[N-[N-tert-butoxycarbonyl-L-gamma-Glu(OtBu)-L-Ala]]-1,1,1-trifluoropropan-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.013
4,6-dimethyl-2-[(4-methylphenyl)sulfonyl]-5-nitronicotinonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.013
4,6-dimethyl-5-nitro-2-(phenylsulfonyl)nicotinonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0006
4-((S)-2-((2S,3S)-2-((S)-2-acetamido-3-methylbutanamido)-3-(benzyloxy)butanamido)-4-methylpentanamido)-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)-5-oxohexanamide
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0061
4-(4-chlorophenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
0.0169
4-(4-chlorophenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0263
4-(4-methoxyphenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0203
4-(4-methoxyphenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.018
4-(5-chloro-2-thienyl)-2-[(2-thienylsulfonyl)methyl]-1,3-thiazole
Severe acute respiratory syndrome-related coronavirus
-
-
0.05835
4-([[4-cyclohexyl-5-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl]methyl)-1,3-thiazol-2-amine
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0125
4-benzyloxy-3-[1-(4-benzyloxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0125
4-benzyloxy-3-[1-(4-ethoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0125
4-benzyloxy-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0125
4-hydroxy-3-[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0125
4-hydroxy-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-ylthio]quinolin-2-(1H)one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0072
4-methoxy-6-[([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)methyl]-2H-pyran-2-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.1014
4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.016
4-[(3,5-dibromo-4-hydroxyphenyl)sulfonyl]benzoic acid
Severe acute respiratory syndrome-related coronavirus
-
-
0.0033
4-[(E)-[(2-methoxyphenyl)imino]methyl]-2-phenyl-1,3-oxazol-5-yl acetate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0068
4-[(Z)-[1-(4-fluorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene]methyl]benzoic acid
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0125
5,7-dichloro-4-hydroxy-3-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1H-quinolin-2-one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.01 - 0.0106
5,7-dichloro-4-hydroxy-3-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl]quinolin-2(1H)-one
0.03778
5,7-dihydroxy 4',6-dimethoxyflavone 7-rutinoside
Severe acute respiratory syndrome-related coronavirus
pH 6.5, 37°C
0.005
5-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(3-methyl-4-nitroisoxazol-5-yl)thiophene-2-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.00104
5-(4-methylpiperidine-1-sulfonyl)-1-phenyl-1H-indole-2,3-dione
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.00118
5-(4-methylpiperidine-1-sulfonyl)-1H-indole-2,3-dione
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.0191
5-bromo-2-[(2Z)-2-[5-cyano-1-(3-hydroxypropyl)-4-methyl-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene]hydrazinyl]benzoic acid
Severe acute respiratory syndrome coronavirus 2
pH 7.3, temperature not specified in the publication
-
0.0005
5-bromopyridin-3-yl thiophene-2-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.00014
5-chloropyridin-3-yl (3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00108
5-chloropyridin-3-yl 1-acetyl-1H-indole-4-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0004
5-chloropyridin-3-yl 1-acetyl-1H-indole-5-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000124
5-chloropyridin-3-yl 1-naphthoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000089
5-chloropyridin-3-yl 1-[(3-nitrophenyl)sulfonyl]-1H-indole-5-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00037
5-chloropyridin-3-yl 1-[(4-methylphenyl)sulfonyl]-1H-indole-5-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00003
5-chloropyridin-3-yl 1H-indole-4-carboxylate
0.00031
5-chloropyridin-3-yl 1H-indole-5-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00023
5-chloropyridin-3-yl 1H-indole-6-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00008
5-chloropyridin-3-yl 1H-indole-7-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000333
5-chloropyridin-3-yl 2-nitrobenzoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000108
5-chloropyridin-3-yl 2-oxo-2H-chromene-3-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000648
5-chloropyridin-3-yl 3-nitrobenzoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000434
5-chloropyridin-3-yl 4-chlorobenzoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000208
5-chloropyridin-3-yl 5-(2-nitrophenyl)-2-furoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0005
5-chloropyridin-3-yl 5-(3-nitrophenyl)-2-furoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000122
5-chloropyridin-3-yl 5-(4-chloro-2-nitrophenyl)-2-furoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000063
5-chloropyridin-3-yl 5-(4-chlorophenyl)-2-furoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00006
5-chloropyridin-3-yl 5-(4-nitrophenyl)-2-furoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000164
5-chloropyridin-3-yl isonicotinate
Severe acute respiratory syndrome-related coronavirus
-
-
0.000697
5-chloropyridin-3-yl nicotinate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0005
5-chloropyridin-3-yl thiophene-2-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.006
5-[(4-chlorophenyl)sulfonyl]pyrimidine-2,4-diamine
Severe acute respiratory syndrome-related coronavirus
-
-
0.155
acetyl-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
Severe acute respiratory syndrome-related coronavirus
-
-
0.037
acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
Severe acute respiratory syndrome-related coronavirus
-
-
0.026
acetyl-Thr-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
Severe acute respiratory syndrome-related coronavirus
-
-
6
acetyl-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CHO
Severe acute respiratory syndrome-related coronavirus
-
-
0.03745
apigenin-7-O-rhamnoglucoside
Severe acute respiratory syndrome-related coronavirus
pH 6.5, 37°C
0.0022
benzyl ((S)-1-(((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.021
benzyl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.01
betulinic acid
Severe acute respiratory syndrome-related coronavirus
-
-
0.0026
bis[1,3]thiazolo[4,5-b:5',4'-e]pyridine-2,6-diamine
Severe acute respiratory syndrome-related coronavirus
-
-
0.01
Bz-Ala-Val-Leu-Phe-trifluromethyl ketone
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.0103
celastrol
Severe acute respiratory syndrome-related coronavirus
-
-
0.323
cinanserin
Severe acute respiratory syndrome-related coronavirus
-
-
0.016
diethyl (2E,2'E)-3,3'-[sulfonylbis(benzene-4,1-diylimino)]bis(2-cyanoprop-2-enoate)
Severe acute respiratory syndrome-related coronavirus
-
-
0.0217
dihydrocelastrol
Severe acute respiratory syndrome-related coronavirus
-
-
0.0118
ellagic acid
Severe acute respiratory syndrome coronavirus 2
pH 7.3, 25°C
0.0139
epigallocatechin gallate
Severe acute respiratory syndrome coronavirus 2
pH 7.3, 25°C
0.046
esculetin-4-carboxylic acid ethyl ester
Severe acute respiratory syndrome-related coronavirus
-
-
0.87
ethyl (2E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[[(5-methylisoxazol-3-yl)carbonyl]amino]-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.08
ethyl (2E,4S)-4-[[(2R,5S)-5-[(N-tert-butyl-L-seryl)amino]-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.8
ethyl (2E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-[[(5-methylisoxazol-3-yl)carbonyl]amino]-4-oxoheptanoyl]amino]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]pent-2-enoate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0026
iguesterin
Severe acute respiratory syndrome-related coronavirus
-
-
0.007
methyl 4-hydroxy-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00022
N-(1-benzylpiperidin-4-yl)-2-(N-(4-(tert-butyl)phenyl)vinylsulfonamido)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.02
N-(2,2'-bithien-5-ylmethyl)-1,3-dimethyl-4-nitro-1H-pyrazol-5-amine
Severe acute respiratory syndrome-related coronavirus
-
-
0.0197
N-(2-allylthiophenyl)cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.206
N-(2-benzylthiophenyl)cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0135
N-(2-carbomethoxyethylthiophenyl)cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.00006
N-(2-chloro-4-nitrophenyl)-Nalpha-[[4-(dimethylamino)phenyl]carbonyl]phenylalaninamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.00106
N-(2-cinnamoylthiophenyl)cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.062
N-(2-[2-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]hydrazinyl]-4-methylpentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
3
N-(2-[2-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]hydrazinyl]-4-methylpentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
Severe acute respiratory syndrome-related coronavirus
IC50 about 3 mM, in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.01
N-(3-methoxyphenyl)glycyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.00098
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-1-(5-methylpyrazin-2-yl)-2-oxoethyl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00041
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl) acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00084
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-4-yl)ethyl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00038
N-(4-(tert-butyl)phenyl)-2-chloro-N-(2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.00085
N-(4-(tert-butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-4-hydroxybut-2-ynamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.02
N-(4-aminophenyl)-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.048
N-(4-methyl-2-[2-[(2S)-1-oxo-3-(thiophen-2-yl)propan-2-yl]hydrazinyl]pentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
2
N-(4-methyl-2-[2-[(2S)-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanoyl)valyl-N-(1-hydroxy-3,4-dioxopentan-2-yl)alaninamide
Severe acute respiratory syndrome-related coronavirus
IC50 about 2 mM, in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.026
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-1,2-oxazole-5-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0225
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2,2-dimethylpropanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0041
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)-2-methylpropanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0038
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclobutanecarboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0091
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)cyclopropanecarboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0069
N-(4-[(1H-benzotriazol-1-ylacetyl)[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]amino]phenyl)propanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.09072
N-(furan-2-ylmethyl)-2-[[5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl]sulfanyl]acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.00027
N-acetyl-Ala-Val-Cha-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.01
N-acetyl-Asn-Val-Cha-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.026
N-acetyl-L-threonyl-N-[(3R,4S,4aR,8aS)-2-(4-bromobenzoyl)-3-([[(2S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl]amino]methyl)decahydroisoquinolin-4-yl]glycinamide
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.175
N-acetyl-L-threonyl-N-[(3R,4S,4aR,8aS)-3-([[(2S)-1,1-bis(ethylsulfanyl)-3-(1H-imidazol-4-yl)propan-2-yl]amino]methyl)-2-(4-bromobenzoyl)decahydroisoquinolin-4-yl]glycinamide
Severe acute respiratory syndrome-related coronavirus
pH 7.5, 37°C
0.000065
N-acetyl-Ser-Ala-Val-Cha-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.0057
N-acetyl-Ser-Ala-Val-Leu-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.33
N-acetyl-Ser-Ala-Val-Leu-NHCH(CH2CH2CON(CH3)2)-CH=CHCOOEt
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.037
N-acetyl-Ser-Ala-Val-Leu-NHCH-(CH2CH2CON(CH3)2)-CHO
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.00039
N-acetyl-Ser-Ala-Val-Phe-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.00034
N-acetyl-Ser-Val-Cha-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.00098
N-acetyl-Thr-Val-Cha-His
Severe acute respiratory syndrome-related coronavirus
in 10 mM Tris-HCl buffer, pH 7.5, containing 7 mM dithiothreitol, at 37°C
0.00092
N-benzyl-2-(N-(4-(tert-butyl)phenyl)-2-chloroacetamido)-2-(pyridin-3-yl)acetamide
Severe acute respiratory syndrome coronavirus 2
-
pH 7.3, 25°C
-
0.015
N-tert-butyl-L-seryl-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-phenylalaninamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.01
N-tert-butyl-L-seryl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-[2-(2-oxopyrrolidin-3-yl)ethyl]but-2-en-1-yl]-L-leucinamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.07709
N-[(1E)-3-[(2E)-2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0015
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.04139
N-[(1Z)-3-[[3-(dimethylamino)propyl]amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.03857
N-[(1Z)-3-[[3-(dimethylamino)propyl]amino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.2
N-[(5-methyl-4,5-dihydro-1H-pyrazol-3-yl)carbonyl]-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-leucinamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.3
N-[(5-methyl-4,5-dihydro-1H-pyrazol-3-yl)carbonyl]-L-valyl-N-[(1S,2E)-4-ethoxy-1-[[(3S)-3-methyl-2-oxopyrrolidin-3-yl]methyl]-4-oxobut-2-en-1-yl]-L-phenylalaninamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0017
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-L-leucinamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0095
N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]-L-leucinamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0437
N-[2-(2-cyanocinnamoylthio)phenyl]-2-cyanocinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.293
N-[2-(2-pyridylmethylthio)phenyl]cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.125
N-[2-(3-dimethylaminopropylthio)phenyl]-2-cyanocinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.347
N-[2-(3-pyridylmethylthio)phenyl]cinnamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.01
N-[3-(5-tert-butyl-2-methyl-3-furyl)-1H-pyrazol-5-yl]thiophene-2-sulfonamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.019 - 0.068
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
0.27 - 0.334
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
0.0007
N-[4-(2-acetylpyridin-3-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0125
N-[4-(2-acetylpyrimidin-5-yl)phenyl]-2-(1H-benzotriazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0084
N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-ethyl-1H-benzimidazol-2-amine
Severe acute respiratory syndrome-related coronavirus
-
-
0.008
N-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine
Severe acute respiratory syndrome-related coronavirus
-
-
0.0062
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-3-yl)-2-oxoethyl]acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0077
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.011
N-[4-(acetylamino)phenyl]-N-[2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0133
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0036
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0034
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]-3-methoxypropanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0081
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclobutanecarboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0221
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclohexanecarboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0041
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0029
N-[4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl]propanamide
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.015
N-[4-[(4-chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl]thiophene-2-carboxamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0002
Nalpha-[(2E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-D-phenylalaninamide
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.04
niclosamide
Severe acute respiratory syndrome-related coronavirus
-
-
0.0055
pristimerin
Severe acute respiratory syndrome-related coronavirus
-
-
0.0234
quercetin
Severe acute respiratory syndrome coronavirus 2
pH 7.3, 25°C
0.0169
resveratrol
Severe acute respiratory syndrome coronavirus 2
pH 7.3, 25°C
0.003
S-[5-(trichloromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
Severe acute respiratory syndrome-related coronavirus
-
-
0.025
savinin
Severe acute respiratory syndrome-related coronavirus
-
-
0.0009
sulfonyldi-4,1-phenylene bis(2,3,3-trichloroacrylate)
Severe acute respiratory syndrome-related coronavirus
-
-
0.0318
tafenoquine
Severe acute respiratory syndrome coronavirus 2
-
pH 7.8, 25°C
-
0.0009 - 0.0067
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
0.032
tetraethyl 2,2'-[sulfonylbis(benzene-4,1-diyliminomethylylidene)]dipropanedioate
Severe acute respiratory syndrome-related coronavirus
-
-
0.0099
tingenone
Severe acute respiratory syndrome-related coronavirus
-
-
additional information
2-(benzylsulfanyl)-4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
0.0042
(-)-epigallocatechin-3-gallate
Severe acute respiratory syndrome coronavirus 2
pH not specified in the publication, temperature not specified in the publication
0.025
(-)-epigallocatechin-3-gallate
severe acute respiratory syndrome coronavirus
pH not specified in the publication, temperature not specified in the publication
0.0037
1,2,3,4,6-pentagalloylglucose
Severe acute respiratory syndrome coronavirus 2
pH not specified in the publication, temperature not specified in the publication
-
0.0069
1,2,3,4,6-pentagalloylglucose
severe acute respiratory syndrome coronavirus
pH not specified in the publication, temperature not specified in the publication
-
0.063
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.148
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.106
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.109
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.93
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.95
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.657
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.746
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.197
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.208
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.206
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.328
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.25
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.39
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.171
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.214
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.333
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.336
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.0061
4-(4-chlorophenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
-
0.0061
4-(4-chlorophenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
enzyme mutant R188I, pH and temperature not specified in the publication
0.01
5,7-dichloro-4-hydroxy-3-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl]quinolin-2(1H)-one
Severe acute respiratory syndrome-related coronavirus
-
in 10 mM HEPES at pH 7.5, temperature not specified in the publication
0.0106
5,7-dichloro-4-hydroxy-3-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl]quinolin-2(1H)-one
Severe acute respiratory syndrome-related coronavirus
-
-
0.00003
5-chloropyridin-3-yl 1H-indole-4-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
-
0.00003
5-chloropyridin-3-yl 1H-indole-4-carboxylate
Severe acute respiratory syndrome-related coronavirus
-
pH and temperature not specified in the publication
0.0119
curcumin
Severe acute respiratory syndrome coronavirus 2
pH 7.3, 25°C
0.0235
curcumin
Severe acute respiratory syndrome-related coronavirus
-
-
0.04
curcumin
Severe acute respiratory syndrome-related coronavirus
-
-
0.00193
GC376
Severe acute respiratory syndrome coronavirus 2
-
wild-type, pH 7.5, 25°C
0.00374
GC376
Severe acute respiratory syndrome coronavirus 2
-
mutant P108S, pH 7.5, 25°C
0.02
ML300
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
0.02
ML300
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
0.019
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.068
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.27
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
Severe acute respiratory syndrome coronavirus 2
pH 7.5, 25°C
-
0.334
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
severe acute respiratory syndrome coronavirus
pH 7.5, 25°C
-
0.0009
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
Severe acute respiratory syndrome-related coronavirus
pH and temperature not specified in the publication
0.0067
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
Severe acute respiratory syndrome coronavirus 2
MN908947
pH and temperature not specified in the publication
additional information
2-(benzylsulfanyl)-4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
2-(benzylsulfanyl)-4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
2-(benzylsulfanyl)-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
2-(benzylsulfanyl)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
4-(3-nitrophenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
4-(4-methylphenyl)-2-[(4-nitrobenzyl)sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
4-(4-methylphenyl)-6-oxo-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
6-oxo-4-phenyl-2-[(2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carbonitrile
Severe acute respiratory syndrome-related coronavirus
-
IC50 above 0.05 mM
additional information
additional information
Severe acute respiratory syndrome-related coronavirus
-
extracts of Rheum palmatum show IC50 values between 0.014 mg/ml and 0.059 mg/ml
-
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