Ligand |
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| Ligand Name: CBZ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH | ||
| Canonical SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(O)=O)C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccccc1 | ||
| Standard InChI: InChI=1S/C39H51N7O14/c1-5-21(2)29(44-39(58)59-20-25-14-10-7-11-15-25)35(54)42-26(16-17-27(48)49)34(53)43-30(23(4)47)36(55)45-46(19-28(50)51)38(57)32-31(60-32)37(56)41-22(3)33(52)40-18-24-12-8-6-9-13-24/h6-15,21-23,26,29-32,47H,5,16-20H2,1-4H3,(H,40,52)(H,41,56)(H,42,54)(H,43,53)(H,44,58)(H,45,55)(H,48,49)(H,50,51)/t21-,22-,23+,26-,29-,30-,31-,32-/m0/s1 | ||
| HET Code: MY5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C39H51N7O14 | Mol. Weight: 841.3494 | logP: -0.9244 |
| HBD: 9 | HBA: 12 | |
| #Rotatable Bonds: 22 | TPSA: 311.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 17.03 | 13.42 | Epoxide |  |
Binding Affinity |
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