Ligand |
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| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-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)OC(C)(C)C)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C25H35N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-12,18-20H,5,13-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/b12-11+/t18-,19+,20-/m0/s1 | ||
| HET Code: G81 | PubChem: 44578826 | |
| DrugBank: - | ChEMBL: CHEMBL477398 | |
| Molecular Formula: C25H35N3O6 | Mol. Weight: 473.2526 | logP: 2.2527 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 122.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 21.64 | 15.41 | Vinyl Carbonyl |  |
Binding Affinity |
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