Ligand |
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| Ligand Name: ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]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](CC(C)C)NC(=O)c([nH]2)cc(c23)c(OC)ccc3 | ||
| Standard InChI: InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1 | ||
| HET Code: V34 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H36N4O6 | Mol. Weight: 512.2635 | logP: 2.4513 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 138.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | B | 24.37 | 14.96 | Vinyl Sulfonyl |  |
Binding Affinity |
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