Ligand |
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| Ligand Name: ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@@H](C)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/b10-9+/t15-,17-,18+/m0/s1 | ||
| HET Code: 5E8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H28N2O4 | Mol. Weight: 372.2049 | logP: 1.9955 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 84.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 19.64 | 14.99 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 62880 nM |