Ligand |
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| Ligand Name: N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c2ccoc2 | ||
| Standard InChI: InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1 | ||
| HET Code: 9IN | PubChem: 5287569 | |
| DrugBank: DB04613 | ChEMBL: CHEMBL1230672 | |
| Molecular Formula: C32H49N5O8 | Mol. Weight: 631.3581 | logP: 1.836 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 17 | TPSA: 184.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 22.82 | 14.98 | Vinyl Carbonyl |  |
Binding Affinity |
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