Ligand |
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| Ligand Name: (4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-[N'-(carboxymethyl)-N'-[(2S,3S)-3-[(2-phenylethyl)carbamoyl]oxirane-2-carbonyl]hydrazinecarbonyl]-2-methylpropyl]carbamoyl}butanoic acid | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccccc1 | ||
| Standard InChI: InChI=1S/C32H39N5O11/c1-19(2)25(35-28(42)22(13-14-23(38)39)34-32(46)47-18-21-11-7-4-8-12-21)29(43)36-37(17-24(40)41)31(45)27-26(48-27)30(44)33-16-15-20-9-5-3-6-10-20/h3-12,19,22,25-27H,13-18H2,1-2H3,(H,33,44)(H,34,46)(H,35,42)(H,36,43)(H,38,39)(H,40,41)/t22-,25-,26-,27-/m0/s1 | ||
| HET Code: M60 | PubChem: 11490825 | |
| DrugBank: - | ChEMBL: CHEMBL39506 | |
| Molecular Formula: C32H39N5O11 | Mol. Weight: 669.2646 | logP: 0.3577 |
| HBD: 6 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 233.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 29.11 | 14.85 | Epoxide |  |
Binding Affinity |
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