EC Number   |
Inhibitors |
Structure  |
|---|
   3.4.22.69 | more |
molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro |
 |
| 3.4.22.69 | more |
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 |
|
| 3.4.22.69 | more |
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% |
|
| 3.4.22.69 | more |
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 |
|
| 3.4.22.69 | more |
the low inhibition potencies of known covalently interacting inhibitors may, at least in part, be attributed to insufficient fostering of the proton-transfer reaction |
|
| 3.4.22.69 | more |
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 |
|
| 3.4.22.69 | more |
design, synthesis, and biological evaluation of dipeptide-type enzyme inhibitors, docking and structure-activity relationship studie, overview |
|
| 3.4.22.69 | more |
development of potent dipeptide-type SARS-CoV 3CL protease inhibitors with novel P3 scaffolds, design, synthesis, biological evaluation, and molecular docking studies, overview |
|
| 3.4.22.69 | more |
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 |
|
| 3.4.22.69 | more |
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 |
|
