Ligand |
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| Ligand Name: CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1 | ||
| Standard InChI: InChI=1S/C35H42N6O14/c1-19(2)27(32(50)40-41(17-26(46)47)34(52)29-28(55-29)33(51)36-16-20-9-5-3-6-10-20)39-30(48)22(13-14-24(42)43)37-31(49)23(15-25(44)45)38-35(53)54-18-21-11-7-4-8-12-21/h3-12,19,22-23,27-29H,13-18H2,1-2H3,(H,36,51)(H,37,49)(H,38,53)(H,39,48)(H,40,50)(H,42,43)(H,44,45)(H,46,47)/t22-,23-,27-,28-,29-/m0/s1 | ||
| HET Code: MY3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C35H42N6O14 | Mol. Weight: 770.2759 | logP: -0.7253 |
| HBD: 8 | HBA: 11 | |
| #Rotatable Bonds: 20 | TPSA: 299.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 17.49 | 14.26 | Epoxide |  |
Binding Affinity |
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