Ligand |
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| Ligand Name: ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]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](NC(=O)CC(C)C)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C25H35N3O5/c1-4-33-23(30)11-10-20(16-19-12-13-26-24(19)31)27-25(32)21(28-22(29)14-17(2)3)15-18-8-6-5-7-9-18/h5-11,17,19-21H,4,12-16H2,1-3H3,(H,26,31)(H,27,32)(H,28,29)/b11-10+/t19-,20+,21-/m0/s1 | ||
| HET Code: 5EC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H35N3O5 | Mol. Weight: 457.25766 | logP: 1.8903 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 19.68 | 14.91 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 27570 nM |