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Literature summary for 3.4.22.B80 extracted from

  • Tian, X.; Zhao, Q.; Chen, X.; Peng, Z.; Tan, X.; Wang, Q.; Chen, L.; Yang, Y.
    Discovery of novel and highly potent inhibitors of SARS CoV-2 papain-like protease through structure-based pharmacophore modeling, virtual screening, molecular docking, molecular dynamics simulations, and biological evaluation (2022), Front. Pharmacol., 13, 817715 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-[[1-(trifluoromethyl)piperidin-4-yl]amino]benzamide compound can bind stably to the active site of PLpro, docking score -11.52 kcal/mol Severe acute respiratory syndrome coronavirus 2
ethyl 5-[3-[(1R)-1-[5-[(azetidin-3-yl)amino]-2-methylbenzamido]ethyl]phenyl]thiophene-2-carboxylate compound can bind stably to the active site of PLpro, docking score -11.54 kcal/mol Severe acute respiratory syndrome coronavirus 2
N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methyl-5-[(oxetan-3-yl)amino]benzamide compound can bind stably to the active site of PLpro, docking score -11.43 kcal/mol Severe acute respiratory syndrome coronavirus 2
N-[(1R)-1-(9H-carbazol-3-yl)ethyl]-2-methyl-5-[(piperidin-4-yl)amino]benzamide compound can bind stably to the active site of PLpro, docking score -11.4 kcal/mol Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 P0DTD1 replicase polyprotein 1ab
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IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0006
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 ethyl 5-[3-[(1R)-1-[5-[(azetidin-3-yl)amino]-2-methylbenzamido]ethyl]phenyl]thiophene-2-carboxylate
0.0008
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-[[1-(trifluoromethyl)piperidin-4-yl]amino]benzamide
0.0021
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methyl-5-[(oxetan-3-yl)amino]benzamide
0.0024
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 N-[(1R)-1-(9H-carbazol-3-yl)ethyl]-2-methyl-5-[(piperidin-4-yl)amino]benzamide