Ligand |
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| Ligand Name: CBZ-ASP-GLU-VAL-azaASP-EP-COO-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)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C35H41N5O15/c1-19(2)27(32(49)39-40(16-26(45)46)33(50)28-29(55-28)34(51)53-17-20-9-5-3-6-10-20)38-30(47)22(13-14-24(41)42)36-31(48)23(15-25(43)44)37-35(52)54-18-21-11-7-4-8-12-21/h3-12,19,22-23,27-29H,13-18H2,1-2H3,(H,36,48)(H,37,52)(H,38,47)(H,39,49)(H,41,42)(H,43,44)(H,45,46)/t22-,23-,27-,28-,29-/m0/s1 | ||
| HET Code: MY2 | PubChem: 11400070 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C35H41N5O15 | Mol. Weight: 771.2599 | logP: -0.2983 |
| HBD: 7 | HBA: 12 | |
| #Rotatable Bonds: 20 | TPSA: 296.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 18.75 | 14.15 | Epoxide |  |
Binding Affinity |
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