Ligand |
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| Ligand Name: ethyl (2Z,4S)-4-[(N-acetyl-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)C)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C22H29N3O5/c1-3-30-20(27)10-9-18(14-17-11-12-23-21(17)28)25-22(29)19(24-15(2)26)13-16-7-5-4-6-8-16/h4-10,17-19H,3,11-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/b10-9+/t17-,18+,19-/m0/s1 | ||
| HET Code: 5F2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H29N3O5 | Mol. Weight: 415.21072 | logP: 0.8641 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 19.51 | 14.9 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 22460 nM |