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(2-[[hydroxy(methyl)carbamoyl]oxy]ethyl)phosphonic acid
-
-
(2R)-3-[4-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methyl]piperidin-1-yl]propane-1,2-diol
-
-
(2R)-3-[4-[2-[(cyclohexa-2,4-dien-1-yl)oxy]ethyl]-4-(hydroxymethyl)piperidin-1-yl]propane-1,2-diol
-
-
(2R)-3-[[[1-butyl-2-(cyclobutylmethanesulfonyl)-1H-imidazol-5-yl]methyl](methyl)amino]propane-1,2-diol
-
-
(2R,3R)-2,3,4-trihydroxybutyl dihydrogen phosphate
-
IC50: 0.310 mM
(2R,3R)-4-amino-2,3-dihydroxybutyl dihydrogen phosphate
-
very weak inhibitor, IC50: 5 mM, above
(2R,3S)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrogen phosphate
-
very weak inhibitor, IC50: 5 mM, above
(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate
-
IC50: 0.253 mM
(2S,3R)-2,3-dihydroxy-4-phosphonooxybutyric acid
-
IC50: 0.551 mM
(2S,3R)-dihydroxybutyramide 4-phosphate
-
50% inhibition at 0.09 mM
(2S,3R)-methyl 2,3-dihydroxy-4-phosphonooxybutyrate
-
IC50: 1.024 mM
(3-(hydroxy[(pentafluorophenyl)carbonyl]amino)propyl)phosphonic acid
-
(3-(N-hydroxyacetamido)-1-phenyl)propylphosphonic acid
92% inhibition at 0.1 mM
(3-acetamidopropyl)phosphonic acid
-
-
(3-boronopropyl)phosphonic acid
MIC90 = 0.053 mg/ml
-
(3-[hydroxy(5-oxohexanoyl)amino]propyl)phosphonic acid
-
(3-[hydroxy(6-phenylhexanoyl)amino]propyl)phosphonic acid
-
(3-[hydroxy(hexadecanoyl)amino]propyl)phosphonic acid
-
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-([[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino]methyl)piperidin-2-one
-
-
(3S)-1-(cyclopropylmethyl)-3-([[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino]methyl)-3-hydroxypiperidin-2-one
-
-
(3S)-hydroxypentan-2-one 5-phosphate
-
50% inhibition at 0.03 mM
(3S,4R)-3,4-dihydroxy-4-methyl-5-oxohexylphosphonic acid
-
-
(3S,4R)-3-((2S)-1-(6,7-dimethoxy-4-(pyrrolidin-1-yl)-1,7,8,8a-tetrahydroquinazolin-2-yl)-4-hydroxybutan-2-yl)-4-hydroxytetrahydrothiophene 1,1-dioxide
-
-
(4-chloro-2-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]oxy]phenyl)(piperidin-1-yl)methanone
-
-
(4-hydrazinyl-4-oxobutyl)phosphonic acid
-
-
(4-[[3-(hydroxymethyl)phenyl]amino]-4-oxobutyl)phosphonic acid
(4S)-hydroxypentan-2-one 5-phosphate
-
50% inhibition at 0.15 mM
(5R)-5-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
-
-
(pyridin-2-ylmethyl)phosphonic acid
-
-
([[acetyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
([[formyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
1,1,1-trifluoro-1-deoxy-D-xylulose 5-phosphoric acid
-
i.e. CF3-DXP, very low inhibition
1,1-difluoro-1-deoxy-D-xylulose 5-phosphoric acid
-
i.e. CF2-DXP, very low inhibition
1,2-dideoxy-D-hexulose 6-phosphate
-
i.e. Et-DXP, very low inhibition
1,2-dideoxy-D-threo-3-hexulose 6-phosphate
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole
-
1-deoxy-D-xylulose 5-phosphate
-
substrate inhibition
1-deoxy-L-ribulose 5-phosphate
-
50% inhibition at 0.18 mM
1-hydroxy-5-phenylpyridin-2(1H)-one
1-[(2S)-2,3-dihydroxypropyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
-
-
13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride
-
2-[(5Z)-5-(3,4-dihydroxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-hydroxyacetamide
inhibitor keeps its inhibition capacity in the presence of Triton X-100 and shows antimicrobial activity against Escherichia coli
2-[acetyl(hydroxy)amino]ethyl phosphate
-
2-[acetyl(methyl)amino]ethyl phosphate
-
2-[formyl(hydroxy)amino]ethyl phosphate
-
3'-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone
-
3,3-dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
the inhibitor is believed to hamper the captivating step of the synthetic pathway, as a result of which inadequacy of IPP pool will definitely foster the endurance of parasite in the intraerythrocytic stage
-
3-(3,5-dibromo-4-hydroxybenzylidine-5-iodo-1,3-dihydro-indol-2-one)
-
3-(hydroxy([(2-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
3-(hydroxy([(3-methylbutanoyl)amino]acetyl)amino)propylphosphonic acid
3-(hydroxy([(4-phenoxybutanoyl)amino]acetyl)amino)propylphosphonic acid
3-(hydroxy([(4-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
3-(hydroxyamino)-3-oxopropyl phosphate
-
3-(N-hydroxyacetamido)-1-(3,4-dichlorophenyl)propylphosphonic acid
-
3-(N-hydroxyformamido)-1-(2-bromophenyl)propylphosphonic acid
93% inhibition at 0.1 mM
3-(N-hydroxyformamido)-1-(3,4-dichlorophenyl)propylphosphonic acid
-
3-([(1H-indol-3-yl)acetyl]amino)propylphosphonic acid
-
-
3-([2-(methoxycarbonyl)benzoyl]amino)propylphosphonic acid
-
-
3-([3-(1H-indol-3-yl)propanoyl]amino)propylphosphonic acid
-
-
3-([4-(1H-indol-3-yl)butanoyl]amino)propylphosphonic acid
-
-
3-fluoro-1-deoxy-D-xylulose-5-phosphate
-
noncompetitive
3-[(([(3,4-dimethoxyphenyl)acetyl]amino)acetyl)(hydroxy)amino]propylphosphonic acid
3-[(2-hydroxybenzoyl)amino]propylphosphonic acid
-
-
3-[(3,4-diethoxybenzoyl)amino]propylphosphonic acid
-
-
3-[(3,4-dimethoxybenzoyl)amino]propylphosphonic acid
-
-
3-[(4-methylpentanoyl)amino]propylphosphonic acid
-
-
3-[(4-phenoxybenzoyl)amino]propylphosphonic acid
-
-
3-[([(cyclopropylcarbonyl)amino]acetyl)(hydroxy)amino]propylphosphonic acid
3-[hydroxy(([3-(trifluoromethoxy)benzoyl]amino)acetyl)amino]propylphosphonic acid
3-[hydroxy(([4-(1H-indol-3-yl)butanoyl]amino)acetyl)amino]propylphosphonic acid
3-[hydroxy(methyl)amino]-3-oxopropyl phosphate
-
4-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2-methylpropyl)-5-methyl-2-(4-nitrophenyl)-1,2-dihydro-3H-pyrazol-3-one
-
-
4-(N-formyl-N-hydroxy-amino)-butyric acid
-
-
4-butyl-6-[4-([[(2R)-2,3-dihydroxypropyl](methyl)amino]methyl)phenyl]pyridin-2(1H)-one
-
-
4-fluoro-1-deoxy-D-xylulose-5-phosphate
-
noncompetitive
5-[hydroxy(methyl)amino]-5-oxopentanoic acid
-
-
Arbutus andrachne plant extract
-
-
-
carvacrol
55.6% inhibition of DXR
carveol
23.2% inhibition of DXR
Cercis siliquastrum leaf extract
-
high inhibitory activity
-
diethyl (1-(3,4-dichlorophenyl)-3-(N-hydroxyacetamido)propyl)phosphonate
-
diethyl (1-(3,4-dichlorophenyl)-3-(N-hydroxyformamido)propyl)phosphonate
-
diethyl (2-[[(furan-2-yl)methyl]amino]-2-oxoethyl)phosphonate
-
-
diethyl (2-[[3-(hydroxymethyl)phenyl]amino]-2-oxoethyl)phosphonate
diethyl (3-[[3-(hydroxymethyl)phenyl]amino]-3-oxopropyl)phosphonate
-
17.9% inhibition
diethyl [2-(3-hydroxyanilino)-2-oxoethyl]phosphonate
diethyl [2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl]phosphonate
-
-
diethyl [2-oxo-2-[(pyridin-2-yl)amino]ethyl]phosphonate
-
-
diethyl [2-[(3-bromophenyl)amino]-2-oxoethyl]phosphonate
-
21.4% inhibition
diethyl [2-[(3-cyanophenyl)amino]-2-oxoethyl]phosphonate
diethyl [2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonate
diethyl [2-[(3-methoxyphenyl)amino]-2-oxoethyl]phosphonate
-
11% inhibition
diethyl [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonate
-
diethyl [3-(3-hydroxyanilino)-3-oxopropyl]phosphonate
49.2% inhibition at 0.25 mM
-
diethyl [3-[(3-hydroxyphenyl)amino]-3-oxopropyl]phosphonate
-
33.5% inhibition
diethyl [3-[(3-methoxyphenyl)amino]-3-oxopropyl]phosphonate
-
14.1% inhibition
diethyl [3-[3-(hydroxymethyl)anilino]-3-oxopropyl]phosphonate
17.9% inhibition at 0.25 mM
-
epigallocatechin gallate
specifically inhibits the enzyme and has antimicrobial activity, competitive inhibition versus DXP and uncompetitive inhibition versus NADPH
ethyl 1-[(2R)-2,3-dihydroxypropyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
-
-
ethyl 1-[(2R)-2,3-dihydroxypropyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
-
-
ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate
the inhibitor is believed to hamper the captivating step of the synthetic pathway, as a result of which inadequacy of IPP pool will definitely foster the endurance of parasite in the intraerythrocytic stage
-
ethyl hydrogen [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonate
-
ethyl hydrogen [3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonate
-
ethyl hydrogen [3-[acetyl(hydroxy)amino]-1-[2-(pyridin-3-yl)phenyl]propyl]phosphonate
20% inhibition at 0.1 mM
eugenol
68.3% inhibition of DXR
fosmidomycin analogues
synthesis, stereochemistry, and analysis of inhibitory potency of several fosmidomycin analogues, overview
-
FR 900098
N-acetyl analogue of fosmidomycin
Geranium molle plant extract
-
-
-
Helianthemum ventosum plant extract
-
-
-
Helianthemum vesicarium plant extract
-
-
-
linalool
22.7% inhibition of DXR
methyl N-([(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl)glycinate
-
-
N-hydroxy-N-[2-(3-hydroxy-3-oxido-3,4-dihydro-1H-2,3-benzoxaphosphinin-4-yl)ethyl]acetamide
12% inhibition at 0.1 mM
NaCl
-
100 mM, 87% residual activity
NADP+
-
product inhibition
phosphate mono-((2S,3S)-3-fluoromethyl-2,4-dihydroxy-3-methyl-butyl) ester
-
is a weak competitive inhibitor of DXR, most likely due to the steric hindrance caused by the substitution of a fluoromethylgroup for a hydroxyl group. Is not an irreversible inactivator (suicide inhibitor) for DXR, fails to act as a mechanism-based inactivator if the retroaldol/aldol mechanism is operative
phosphoric acid mono-[2-(N-acetyl-N-hydroxy-amino)-ethyl]-ester
-
-
quercetin 3-beta-D-glucoside
-
quercetin 3-D-galactoside
-
Sarcopoterium spinosum plant extract
-
-
-
sulfamic acid 2-(N-formyl-N-hydroxy-amino)-ethyl ester
-
-
theaflavin-3'-gallate
-
non-competitive against 1-deoxy-D-xylulose 5-phosphate and un-competitive inhibitors with respect to NADPH
theaflavin-3,3'-digallate
theaflavin-3-gallate
-
non-competitive against 1-deoxy-D-xylulose 5-phosphate and un-competitive inhibitors with respect to NADPH
Thymol
26.5% inhibition of DXR
[(1-isoquinolinylamino)methylene]-1,1-bisphosphonate
50% inhibition at 0.004 mM
[(3,4-dichlorophenyl)([2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl)methyl]phosphonic acid
-
[(5-phenylpyridin-2-yl)methyl]phosphonic acid
[(5Z)-5-(3,4-dihydroxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
inhibitor keeps its inhibition capacity in the presence of Triton X-100
[(quinolin-2-yl)methyl]phosphonic acid
-
-
[1,1'-biphenyl]-3,4-diol
-
-
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
[2-(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)ethyl]phosphonic acid
-
-
[2-(2,3-dihydroxyphenyl)ethyl]phosphonic acid
-
-
[2-(3-hydroxy-4-methylphenyl)ethyl]phosphonic acid
-
-
[2-(3-methoxyanilino)-2-oxoethyl]phosphonic acid
17.8% inhibition at 0.25 mM
-
[2-([1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]oxy)phenyl](piperidin-1-yl)methanone
-
-
[2-[(3-bromophenyl)amino]-2-oxoethyl]phosphonic acid
-
-
[2-[(3-cyanophenyl)amino]-2-oxoethyl]phosphonic acid
-
20.0% inhibition
[2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonic acid
[2-[(3-methoxyphenyl)amino]-2-oxoethyl]phosphonic acid
[2-[(hydroxycarbamoyl)oxy]ethyl]phosphonic acid
-
-
[2-[acetyl(hydroxy)amino]ethyl]phosphonic acid
74% inhibition at 0.1 mM
-
[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)propyl]phosphonic acid
MIC90 = 0.063 mg/ml
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid 3-methylbutyl ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid mono(2-naphthalen-1-yl-ethyl) ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid mono(2-naphthalen-2-yl-ethyl) ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid mono-n-butyl ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid mono-n-propyl ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid monomethyl ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic acid monophenethyl ester
-
[3-(acetyl(hydroxy)amino)propyl]phosphonic monoethyl ester
-
[3-(N-acetyl-N-methyl-amino)propyl]-phosphonic acid
-
-
[3-(N-formyl-N-methyl-amino)-propyl]-phosphonic acid
-
-
[3-oxo-3-[(prop-2-yn-1-yl)amino]propyl]phosphonic acid
6.7% inhibition at 0.020 mM
-
[3-[acetyl(hydroxy)amino]-1-(1,4-dihydropyridin-4-yl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(2-bromophenyl)propyl]phosphonic acid
38% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-(2-cyanophenyl)propyl]phosphonic acid
30% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-(2-methylphenyl)propyl]phosphonic acid
55% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
[3-[acetyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
[3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
[3-[acetyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
[3-[acetyl(hydroxy)amino]-1-[2-(2-hydroxyethyl)phenyl]propyl]phosphonic acid
35% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-[2-(hydroxymethyl)phenyl]propyl]phosphonic acid
36% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid
30% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-[2-(pyridin-3-yl)phenyl]propyl]phosphonic acid
20% inhibition at 0.1 mM
[3-[acetyl(hydroxy)amino]-1-[2-(thiophen-2-yl)phenyl]propyl]phosphonic acid
30% inhibition at 0.1 mM
[3-[acetyl(naphthalen-2-ylmethoxy)amino]propyl]phosphonic acid
compound binds to both the NADPH and DXP sites, while whole-cell inhibitory activity is relatively poor
[3-[formyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
[3-[formyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
[3-[formyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphonic acid
-
compound binds to Dxr via a non-bisubstrate mechanism. The diethyl ester of [3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphonic acid inhibits Mycobacterium tuberculosis growth
[4-(2-acetylanilino)-4-oxobutyl]phosphonic acid
-
-
[4-(2-fluoroanilino)-4-oxobutyl]phosphonic acid
-
-
[4-(hydroxyamino)-4-oxobutyl]phosphonic acid
[4-(methoxyamino)-4-oxobutyl]phosphonic acid
-
-
[4-[(3-bromophenyl)amino]-4-oxobutyl]phosphonic acid
-
-
[4-[(3-hydroxyphenyl)amino]-4-oxobutyl]phosphonic acid
[4-[2-(methanesulfonyl)anilino]-4-oxobutyl]phosphonic acid
-
-
[4-[acetyl(hydroxy)amino]butyl]phosphonic acid
80% inhibition at 0.1 mM
-
[4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
-
[4-[methoxy(methyl)amino]-4-oxobutyl]phosphonic acid
-
-
[5-[(3-bromophenyl)amino]-5-oxopentyl]phosphonic acid
-
26.8% inhibition
[[(5-chloro-2-pyridinyl)amino]methylene]-1,1-bisphosphonate
50% inhibition at 0.007 mM
[[(isoquinolin-1-yl)amino]methylene]bis(phosphonic acid)
-
-
(4-[[3-(hydroxymethyl)phenyl]amino]-4-oxobutyl)phosphonic acid
-
26.8% inhibition
(4-[[3-(hydroxymethyl)phenyl]amino]-4-oxobutyl)phosphonic acid
-
-
([[acetyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
-
([[acetyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
-
([[formyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
-
([[formyl(hydroxy)amino]methoxy]methyl)phosphonic acid
-
-
1,2-dideoxy-D-threo-3-hexulose 6-phosphate
-
50% inhibition at 0.63 mM
1,2-dideoxy-D-threo-3-hexulose 6-phosphate
-
weak, competitive inhibition, a highly conserved tryptophan residue in the flexible loop is blocked by the substrate analog
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole
i.e. PPT, lead molecule as inhibitor of IspC
-
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole
i.e. PPT, lead molecule as inhibitor of IspC
-
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole
i.e. PPT, lead molecule as inhibitor of IspC
-
1-hydroxy-5-phenylpyridin-2(1H)-one
-
minimal inhibitory concentration for growth 0.02 mM
1-hydroxy-5-phenylpyridin-2(1H)-one
-
minimal inhibitory concentration for growth 0.1 mM
1-hydroxy-5-phenylpyridin-2(1H)-one
-
1-hydroxy-5-phenylpyridin-2(1H)-one
-
minimal inhibitory concentration for growth 0.1 mM
1-hydroxy-5-phenylpyridin-2(1H)-one
-
minimal inhibitory concentration for growth 0.05 mM
1-hydroxy-5-phenylpyridin-2(1H)-one
-
-
13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride
i.e. sanguinarine chloride, lead molecule as inhibitor of IspC
-
13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride
i.e. sanguinarine chloride, lead molecule as inhibitor of IspC
-
13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride
i.e. sanguinarine chloride, lead molecule as inhibitor of IspC
-
2-[acetyl(hydroxy)amino]ethyl phosphate
-
-
2-[acetyl(hydroxy)amino]ethyl phosphate
-
-
2-[acetyl(methyl)amino]ethyl phosphate
-
-
2-[acetyl(methyl)amino]ethyl phosphate
-
-
2-[formyl(hydroxy)amino]ethyl phosphate
-
-
2-[formyl(hydroxy)amino]ethyl phosphate
-
-
3'-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone
i.e. rottlerin, lead molecule as inhibitor of IspC
-
3'-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone
i.e. rottlerin, lead molecule as inhibitor of IspC
-
3'-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone
i.e. rottlerin, lead molecule as inhibitor of IspC
-
3-(3,5-dibromo-4-hydroxybenzylidine-5-iodo-1,3-dihydro-indol-2-one)
i.e. GW5074, lead molecule as inhibitor of IspC
-
3-(3,5-dibromo-4-hydroxybenzylidine-5-iodo-1,3-dihydro-indol-2-one)
i.e. GW5074, lead molecule as inhibitor of IspC
-
3-(3,5-dibromo-4-hydroxybenzylidine-5-iodo-1,3-dihydro-indol-2-one)
i.e. GW5074, lead molecule as inhibitor of IspC
-
3-(hydroxy([(2-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(2-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(3-methylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(3-methylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(4-phenoxybutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(4-phenoxybutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(4-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxy([(4-phenylbutanoyl)amino]acetyl)amino)propylphosphonic acid
-
-
3-(hydroxyamino)-3-oxopropyl phosphate
-
-
3-(hydroxyamino)-3-oxopropyl phosphate
-
-
3-[(([(3,4-dimethoxyphenyl)acetyl]amino)acetyl)(hydroxy)amino]propylphosphonic acid
-
-
3-[(([(3,4-dimethoxyphenyl)acetyl]amino)acetyl)(hydroxy)amino]propylphosphonic acid
-
-
3-[([(cyclopropylcarbonyl)amino]acetyl)(hydroxy)amino]propylphosphonic acid
-
-
3-[([(cyclopropylcarbonyl)amino]acetyl)(hydroxy)amino]propylphosphonic acid
-
-
3-[hydroxy(([3-(trifluoromethoxy)benzoyl]amino)acetyl)amino]propylphosphonic acid
-
-
3-[hydroxy(([3-(trifluoromethoxy)benzoyl]amino)acetyl)amino]propylphosphonic acid
-
-
3-[hydroxy(([4-(1H-indol-3-yl)butanoyl]amino)acetyl)amino]propylphosphonic acid
-
-
3-[hydroxy(([4-(1H-indol-3-yl)butanoyl]amino)acetyl)amino]propylphosphonic acid
-
-
3-[hydroxy(methyl)amino]-3-oxopropyl phosphate
-
-
3-[hydroxy(methyl)amino]-3-oxopropyl phosphate
-
-
4-benzylbenzene-1,2-diol
-
minimal inhibitory concentration for growth 0.2 mM
4-benzylbenzene-1,2-diol
-
minimal inhibitory concentration for growth 1 mM
4-benzylbenzene-1,2-diol
-
4-benzylbenzene-1,2-diol
-
minimal inhibitory concentration for growth 0.2 mM
4-benzylbenzene-1,2-diol
-
minimal inhibitory concentration for growth 0.2 mM
biphenyl-3,4-diol
-
minimal inhibitory concentration for growth 0.2 mM
biphenyl-3,4-diol
-
minimal inhibitory concentration for growth 0.5 mM
biphenyl-3,4-diol
-
minimal inhibitory concentration for growth 0.2 mM
biphenyl-3,4-diol
-
minimal inhibitory concentration for growth 0.2 mM
catechin
-
catechin
3.35% inhibition
diethyl (2-[[3-(hydroxymethyl)phenyl]amino]-2-oxoethyl)phosphonate
-
40.4% inhibition
diethyl (2-[[3-(hydroxymethyl)phenyl]amino]-2-oxoethyl)phosphonate
-
-
diethyl [2-(3-hydroxyanilino)-2-oxoethyl]phosphonate
43.9% inhibition at 0.25 mM
diethyl [2-(3-hydroxyanilino)-2-oxoethyl]phosphonate
45.2% inhibition at 0.25 mM
diethyl [2-[(3-cyanophenyl)amino]-2-oxoethyl]phosphonate
-
11.9% inhibition
diethyl [2-[(3-cyanophenyl)amino]-2-oxoethyl]phosphonate
-
-
diethyl [2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonate
-
24.4% inhibition
diethyl [2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonate
-
-
diethyl [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonate
40.4% inhibition at 0.25 mM
-
diethyl [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonate
40.7% inhibition at 0.25 mM
-
EDTA
-
-
EDTA
-
complete inhibition at 5 mM
Fe2+
-
-
fosfoxacin
-
fosfoxacin
-
phosphate analogue of fosmidomycin
fosmidomycin
-
fosmidomycin
50% inhibition at 0.0035 mM
fosmidomycin
model for tight-binding mode of inhibition
fosmidomycin
acts by binding strongly to DXR as a slow tight-binding inhibitor, inhibitor-enzyme interaction and structure analysis for design of inhibitors, possibly mimics a transition state in the reaction coordinate of the substrate, the initial rapid equilibrium is subject to negative cooperativity, overview
fosmidomycin
-
a phosphonic metabolite from Streptomyces rubellomurinus
fosmidomycin
-
a natural product isolated from Streptomyces lavendulae
fosmidomycin
a naturally occurring retrohydroxamate phosphonic acid. DXR-NADPH-fosmidomycin complex crystal structure analysis, the phosphonate group of the inhibitor is located in the phosphate binding cleft of the substrate DXP and is bound in a similar fashion as the phosphate group
fosmidomycin
a natural product, which forms a chelate with the active site divalent metal ion (Mg2+/Mn2+) through its hydroxamate metal-binding group. Competitive versus 1-deoxy-D-xylulose 5-phosphate, uncompetitive versus NADPH, strong inhibition
fosmidomycin
-
IC50: 310 nM for the forward reaction, 0.0027 mM for the reverse reaction, Gram positive bacteria, including Mycobacterium tuberculosis, are resistant against the antibiotic fosmidomycin, which is an inhibitor of the enzyme from most gram-negative bacteria and other organisms
fosmidomycin
a natural product, which forms a chelate with the active site divalent metal ion (Mg2+/Mn2+) through its hydroxamate metal-binding group. Competitive versus 1-deoxy-D-xylulose 5-phosphate, uncompetitive versus NADPH
fosmidomycin
a naturally occurring retrohydroxamate phosphonic acid. DXR-NADPH-fosmidomycin complex crystal structure analysis, the phosphonate group of the inhibitor is located in the phosphate binding cleft of the substrate DXP and is bound in a similar fashion as the phosphate group
fosmidomycin
a natural antibiotic from Streptomyces lavendulae, a specific, mixed type inhibitor, the N-formyl-N-hydroxy amino headgroup of fosmidomycin coordinates Mg2+ ion forming an octahedral complex with active site residues Asp157, Glu159, and Glu241 and a critical binding site water molecule, residue His219 is essential for placing fosmidomycin in the active site for optimal catalysis, mechanism, overview, NADPH has a vital role in tight binding of the inhibitor within the enzyme active site
fosmidomycin
analysis of parasite growth in infected cultured erythrocytes. 50% growth inhibition at about 301 nM
fosmidomycin
-
a natural product isolated from Streptomyces lavendulae
fosmidomycin
a natural product, which forms a chelate with the active site divalent metal ion (Mg2+/Mn2+) through its hydroxamate metal-binding group. Competitive versus 1-deoxy-D-xylulose 5-phosphate, uncompetitive versus NADPH. No or poor inhibition by diethyl [3-[3-(hydroxymethyl)anilino]-3-oxopropyl]phosphonate, diethyl [3-(3-hydroxyanilino)-3-oxopropyl]phosphonate, and [3-(3-methoxyanilino)-3-oxopropyl]phosphonic acid
fosmidomycin
the DXR inhibitor shows safety as well as efficacy against Plasmodium falciparum malaria in clinical trials
fosmidomycin
IC50: 450 nM, recombinant enzyme, inhibition of growth and forskolin production in vivo
fosmidomycin
-
potent inhibitor but with very short half-life in plasma and low oral availability
FR-900098
-
fosmidomycin homologue
FR-900098
a naturally occurring retrohydroxamate phosphonic acid, isolated from the filtrate of a Pseudomonas fluorescens PK-52 culture
FR-900098
-
fosmidomycin homologue
FR900098
-
specific inhibition
FR900098
N-acetyl homologue of fosmidomycin
FR900098
fosmidomycin homologue
FR900098
-
an acetyl analogue of fosmidomycin
FR900098
a naturally occurring retrohydroxamate phosphonic acid
FR900098
analysis of parasite growth in infected cultured erythrocytes. 50% growth inhibition at about 118 nM
FR900098
-
an acetyl analogue of fosmidomycin
FR900098
-
N-acetyl analogue of fosmidomycin
gallocatechin gallate
-
completely suppresses the activity of DXR at 100 microM, and shows around 50% DXR inhibition at 25 microM
gallocatechin gallate
specifically inhibits the enzyme and has antimicrobial activity, competitive inhibition versus DXP and uncompetitive inhibition versus NADPH
gallocatechin gallate
strong inhibition of DXR, isolated from Camellia sinenesis
quercetin
-
quercetin
95.17% inhibition
quercetin 3-beta-D-glucoside
-
-
quercetin 3-beta-D-glucoside
-
-
quercetin 3-beta-D-glucoside
23.75% inhibition
-
quercetin 3-D-galactoside
-
-
quercetin 3-D-galactoside
-
-
quercetin 3-D-galactoside
23.21% inhibition
-
quercitrin
-
quercitrin
21.79% inhibition
suramin hexasodium
-
-
theaflavin-3,3'-digallate
-
non-competitive against 1-deoxy-D-xylulose 5-phosphate and un-competitive inhibitors with respect to NADPH
theaflavin-3,3'-digallate
strong inhibition of DXR, isolated from Camellia sinenesis
[(3,4-dichlorophenyl)([2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl)methyl]phosphonic acid
-
-
[(3,4-dichlorophenyl)([2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl)methyl]phosphonic acid
-
-
[(3,4-dichlorophenyl)([2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl)methyl]phosphonic acid
-
-
[(5-phenylpyridin-2-yl)methyl]phosphonic acid
-
[(5-phenylpyridin-2-yl)methyl]phosphonic acid
-
-
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
-
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
conformation of inhibitor within the MtDXR active site (PDB ID 2Y1D)
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
inhibition of strain D2d
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
-
-
[2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonic acid
-
43.9% inhibition
[2-[(3-hydroxyphenyl)amino]-2-oxoethyl]phosphonic acid
-
-
[2-[(3-methoxyphenyl)amino]-2-oxoethyl]phosphonic acid
-
17.8% inhibition
[2-[(3-methoxyphenyl)amino]-2-oxoethyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
-
[3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
inhibition of strain D2d
[3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
[3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
-
-
[3-[acetyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
-
[3-[formyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
-
[3-[formyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
[3-[formyl(hydroxy)amino]-1-(pyridin-3-yl)propyl]phosphonic acid
-
-
[3-[formyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
-
[3-[formyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
[3-[formyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
-
-
[3-[formyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
-
-
[3-[formyl(hydroxy)amino]-1-phenylpropyl]phosphonic acid
-
[4-(hydroxyamino)-4-oxobutyl]phosphonic acid
-
[4-(hydroxyamino)-4-oxobutyl]phosphonic acid
-
[4-(hydroxyamino)-4-oxobutyl]phosphonic acid
-
-
[4-[(3-hydroxyphenyl)amino]-4-oxobutyl]phosphonic acid
-
49.2% inhibition
[4-[(3-hydroxyphenyl)amino]-4-oxobutyl]phosphonic acid
-
-
[4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
-
-
[4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
-
-
additional information
-
1,1,1-trifluoro-1-deoxy-D-xylulose 5-phosphoric acid, 1,1-difluoro-1-deoxy-D-xylulose 5-phosphoric acid, and 1,2-dideoxy-D-hexulose 6-phosphate are poor inhibitors, most likely because of the increase in steric bulk at C1
-
additional information
-
inhibitor design and synthesis, overview
-
additional information
neither the sulfone (N-hydroxy-N-[3-(alkylsulfonyl)propyl]acetamides) nor the sulfonamide derivatives (N-hydroxy-N-(3-sulfamoylpropyl) acetamide and N-hydroxy-N-(3-(N-alkylsulfamoyl)propyl)acetamide) of FR900098 display any significant inhibitory activity against DXR at a concentration of 0.03 mM. Importance of the negative charge for the binding of fosmidomycin-like inhibitors to DXR. Uncharged molecules are virtually inactive whereas derivatives that possess only one instead of two negative charges are markedly less active. It is possible to regain some of the activity that is lost by the reduction of the charge by occupation of hitherto unexploited areas of the enzyme
-
additional information
-
inhibitory potencies of a series of aryl- and heteroarylcarbamoylphosphonic acids, their diethyl esters and disodium salts as analogues of the potent DXR inhibitor fosmidomycin, effects of the carboxamide N-substituents and the length of the methylene linker, in silico docking studies, saturation transfer difference NMR spectroscopy and enzyme inhibition assays, overview. Molecular modelling and simulated docking studies. No or poor inhibition by diethyl (4-[[3-(hydroxymethyl)phenyl]amino]-4-oxobutyl)phosphonate, diethyl [5-[(3-hydroxyphenyl)amino]-5-oxopentyl]phosphonate, [3-[(3-hydroxyphenyl)amino]-3-oxopropyl]phosphonic acid, [5-[(3-bromophenyl)amino]-5-oxopentyl]phosphonic acid, diethyl [5-[(3-methoxyphenyl)amino]-5-oxopentyl]phosphonate, [4-[(3-methoxyphenyl)amino]-4-oxobutyl]phosphonic acid, [5-[(3-methoxyphenyl)amino]-5-oxopentyl]phosphonic acid, diethyl [4-[(3-bromophenyl)amino]-4-oxobutyl]phosphonate, [4-[(3-bromophenyl)amino]-4-oxobutyl]phosphonic acid, and [5-[(3-bromophenyl)amino]-5-oxopentyl]phosphonic acid
-
additional information
possible interactions between DXR and the catechine inhibitors are simulated via molecular docking simulation, detailed overview. Triton X-100 does not affect the inhibition of the enzyme by epigallocatechin gallate and gallocatechin gallate, but that by baicalein (positive control)
-
additional information
hydroxamate analogues of fosfoxacin, the phosphate homologue of fosmidomycin, as inhibitors of DXR, synthesis and activities, analysis of Escherichia coli strain XL-1 Blue cell growth inhibition, overview
-
additional information
non-hydroxamate inhibitors of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR), docking study, structure-activity analysis, overview. No inhibiton at 0.02 mM by [3-(3-methoxyanilino)-3-oxopropyl]phosphonic acid or [3-[benzyl(pyridin-2-yl)amino]-3-oxopropyl]phosphonic acid or [3-[benzyl(3-hydroxyphenyl)amino]-3-oxopropyl]phosphonic acid or [2-[(sulfanylcarbonothioyl)amino]ethyl]phosphonic acid or [3-[(sulfanylcarbonothioyl)amino]propyl]phosphonic acid or [3-(2,3-dihydroxyphenyl)propyl]phosphonic acid
-
additional information
determination of the antimicrobial activities of various essential oils against different microbials using 35 plant essential oils (EOs), which have long been recognized for their antimicrobial properties. Essential oils of Zanbthoxylum bungeanum (ZB), Schizonepetae tenuifoliae (ST), Thymus quinquecostatus (TQ), Origanum vulgare (OV), and Eugenia caryophyllata (EC) display weak to medium inhibitory activity against DXR, with IC50 values of 0.078 mg/ml, 0.065 mg/ml, 0.059 mg/ml, 0.048 mg/ml, and 0.037 mg/ml, respectively. Dry roots or dry fruits are used for extraction. Cercis siliquastrum leaf extract strongly inhibits enzyme DXR. No effect by 0.5% DMSO on enzyme activity
-
additional information
-
determination of the antimicrobial activities of various essential oils against different microbials using 35 plant essential oils (EOs), which have long been recognized for their antimicrobial properties. Essential oils of Zanbthoxylum bungeanum (ZB), Schizonepetae tenuifoliae (ST), Thymus quinquecostatus (TQ), Origanum vulgare (OV), and Eugenia caryophyllata (EC) display weak to medium inhibitory activity against DXR, with IC50 values of 0.078 mg/ml, 0.065 mg/ml, 0.059 mg/ml, 0.048 mg/ml, and 0.037 mg/ml, respectively. Dry roots or dry fruits are used for extraction. Cercis siliquastrum leaf extract strongly inhibits enzyme DXR. No effect by 0.5% DMSO on enzyme activity
-
additional information
the methyl erythritol phosphate (MEP) pathway represents an attractive series of targets for antibiotic design, considering each enzyme of the pathway is both essential and has no human homologues. MEP pathway inhibitors (collectively called MEPicides) are most often rationally designed on the fosmidomycin scaffold, balancing target specificity with bioavailability. Pilot scale high-throughput screening (HTS) campaign against the first and second committed steps in the pathway, catalyzed by DXP reductoisomerase (IspC) and MEP cytidylyltransferase (IspD), using compounds present in the commercially available LOPAC1280 library as well as in an in-house natural product extract library. Analysis of mechanism of inhibition, most compounds function through aggregation. The method is useful for quickly screening a chemical library, while effectively identifying false positive compounds associated with assay constraints and aggregation. Screening using Yersinia pestis subsp. A1122, Mycobacterium tuberculosis, and Francisella tularensis subsp. novicida strain Utah 112, overview. Inhibition is attenuated in the presence of Triton X-100 for all inhibitors except sanguinarine chloride and suramin hexasodium
-
additional information
-
no substrate inhibition by 2-C-methyl-D-erythritol 4-phosphate, NADPH or NADP+
-
additional information
-
development and evaluation of a high-throughput screening spectrometric assay, measuring Dxr activity of Dxr coupled with 1-deoxy-D-xylulose-5-phosphate synthase, Dxs, activity, for simultaneous selection of inhibitors of the enzyme, overview
-
additional information
design, synthesis, and X-ray crystallographic studies of alpha-aryl 3,4-dichlorophenyl-substituted fosmidomycin analogues as enzyme inhibitors. The introduction of a 3,4-dichlorophenyl group in the Calpha-position relative to the phosphonate group produces analogues that have a higher in vitro antimalarial activity than fosmidomycin
-
additional information
-
design, synthesis, and X-ray crystallographic studies of alpha-aryl 3,4-dichlorophenyl-substituted fosmidomycin analogues as enzyme inhibitors. The introduction of a 3,4-dichlorophenyl group in the Calpha-position relative to the phosphonate group produces analogues that have a higher in vitro antimalarial activity than fosmidomycin
-
additional information
-
use of the Dxr-fosmidomycin cocrystal structure to design bisubstrate ligands to bind to both the 1-deoxy-D-xylulose-5-phosphate and NADPH sites
-
additional information
the methyl erythritol phosphate (MEP) pathway represents an attractive series of targets for antibiotic design, considering each enzyme of the pathway is both essential and has no human homologues. MEP pathway inhibitors (collectively called MEPicides) are most often rationally designed on the fosmidomycin scaffold, balancing target specificity with bioavailability. Pilot scale high-throughput screening (HTS) campaign against the first and second committed steps in the pathway, catalyzed by DXP reductoisomerase (IspC) and MEP cytidylyltransferase (IspD), using compounds present in the commercially available LOPAC1280 library as well as in an in-house natural product extract library. Analysis of mechanism of inhibition, most compounds function through aggregation. The method is useful for quickly screening a chemical library, while effectively identifying false positive compounds associated with assay constraints and aggregation. Screening using Yersinia pestis subsp. A1122, Mycobacterium tuberculosis, and Francisella tularensis subsp. novicida strain Utah 112, overview. Inhibition is attenuated in the presence of Triton X-100 for all inhibitors except sanguinarine chloride and suramin hexasodium
-
additional information
non-hydroxamate inhibitors of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR), docking study, structure-activity analysis, overview
-
additional information
hydroxamate analogues of fosfoxacin, the phosphate homologue of fosmidomycin, as inhibitors of DXR, synthesis and activities, overview
-
additional information
design and development of inhibitors, structure and docking modeling, overview
-
additional information
-
design and development of inhibitors, structure and docking modeling, overview
-
additional information
pyridine-containing fosmidomycin derivative inhibitor design and development using quantitative structure?activity relationship and crystallographic studies, synthesis, overview
-
additional information
-
pyridine-containing fosmidomycin derivative inhibitor design and development using quantitative structure?activity relationship and crystallographic studies, synthesis, overview
-
additional information
-
inhibitory potencies of a series of aryl- and heteroarylcarbamoylphosphonic acids, their diethyl esters and disodium salts as analogues of the potent DXR inhibitor fosmidomycin, effects of the carboxamide N-substituents and the length of the methylene linker, in silico docking studies, saturation transfer difference NMR spectroscopy and enzyme inhibition assays, overview. Molecular modelling and simulated docking studies. No or poor inhibition by diethyl [3-[(3-hydroxyphenyl)amino]-3-oxopropyl]phosphonate, diethyl [2-[(3-methoxyphenyl)amino]-2-oxoethyl]phosphonate, diethyl [3-[(3-methoxyphenyl)amino]-3-oxopropyl]phosphonate, diethyl [2-[(3-bromophenyl)amino]-2-oxoethyl]phosphonate, diethyl (3-[[3-(hydroxymethyl)phenyl]amino]-3-oxopropyl)phosphonate, [4-[(3-methoxyphenyl)amino]-4-oxobutyl]phosphonic acid, and [2-[(3-cyanophenyl)amino]-2-oxoethyl]phosphonic acid
-
additional information
non-hydroxamate inhibitors of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR), docking study, structure-activity analysis, overview
-
additional information
in silico identification and biological evaluation of inhibitors targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase, structure-based computational approach and biological evaluation, docking and binding mode estimation and molecular dynamics simulation, overview. Inhibitor screening in different database sources such as ZINC, NCI, ChemDB, PubChem, and Drugbank
-
additional information
computational design of potent inhibitors for deoxyxylulose 5-phosphate reductoisomerase and prediction of pharmacokinetics and pharmacodynamics, active site binding, molecular docking, and complex-based pharmacophore modeling, binding structures, overview
-
additional information
-
computational design of potent inhibitors for deoxyxylulose 5-phosphate reductoisomerase and prediction of pharmacokinetics and pharmacodynamics, active site binding, molecular docking, and complex-based pharmacophore modeling, binding structures, overview
-
additional information
-
inhibitor design and synthesis, structure-activity relationship profile for the inhibition of TgDXR, overview
-
additional information
the methyl erythritol phosphate (MEP) pathway represents an attractive series of targets for antibiotic design, considering each enzyme of the pathway is both essential and has no human homologues. MEP pathway inhibitors (collectively called MEPicides) are most often rationally designed on the fosmidomycin scaffold, balancing target specificity with bioavailability. Pilot scale high-throughput screening (HTS) campaign against the first and second committed steps in the pathway, catalyzed by DXP reductoisomerase (IspC) and MEP cytidylyltransferase (IspD), using compounds present in the commercially available LOPAC1280 library as well as in an in-house natural product extract library. Analysis of mechanism of inhibition, most compounds function through aggregation. The method is useful for quickly screening a chemical library, while effectively identifying false positive compounds associated with assay constraints and aggregation. Screening using Yersinia pestis strain A1122, Mycobacterium tuberculosis, and Francisella tularensis subsp. novicida strain Utah 112, overview. Inhibition is attenuated in the presence of Triton X-100 for all inhibitors except sanguinarine chloride and suramin hexasodium
-