Ligand |
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| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanamido]-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](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C37H48N4O9/c1-5-48-31(42)18-16-28(23-27-20-21-38-33(27)44)39-35(46)30(22-25-12-8-6-9-13-25)40-34(45)29(17-19-32(43)50-37(2,3)4)41-36(47)49-24-26-14-10-7-11-15-26/h6-16,18,27-30H,5,17,19-24H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)(H,41,47)/b18-16+/t27-,28+,29-,30-/m0/s1 | ||
| HET Code: G82 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C37H48N4O9 | Mol. Weight: 692.3421 | logP: 3.2611 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 178.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 31.99 | 15.2 | Vinyl Carbonyl |  |
Binding Affinity |
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