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Literature summary for 3.4.22.69 extracted from

  • Xiong, M.; Nie, T.; Shao, Q.; Li, M.; Su, H.; Xu, Y.
    In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease (2022), Eur. J. Med. Chem., 231, 114130 .
    View publication on PubMedView publication on EuropePMC
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Crystallization (Commentary)

Crystallization (Comment) Organism
structure of 3CLpro in complex with compound 2-[4-(chloroacetyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-N-(3-chlorophenyl)acetamide. The predicted warhead of the compound binds covalently to the catalytic residue C145, and there are interactions of the compound with S1' and S2 subsites at the ligand binding pocket Severe acute respiratory syndrome coronavirus 2

Inhibitors

Inhibitors Comment Organism Structure
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
2-[4-(chloroacetyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-N-(3-chlorophenyl)acetamide
-
 Severe acute respiratory syndrome coronavirus 2
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

Organism

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

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 + H2O
-
 Severe acute respiratory syndrome coronavirus 2 MCA-AVLQ + SGFR-Lys(Dnp)-Lys-NH2
-
 ?

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0085
-
 pH 7.3, temperature not specified in the publication Severe acute respiratory syndrome coronavirus 2 2-[4-(chloroacetyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-N-(3-chlorophenyl)acetamide
0.0191
-
 pH 7.3, temperature not specified in the publication Severe acute respiratory syndrome coronavirus 2 5-bromo-2-[(2Z)-2-[5-cyano-1-(3-hydroxypropyl)-4-methyl-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene]hydrazinyl]benzoic acid
0.0361
-
 pH 7.3, temperature not specified in the publication Severe acute respiratory syndrome coronavirus 2 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