Ligand |
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| Ligand Name: JCP598 | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C30H46N4O8/c1-8-40-29(38)25-24(42-25)28(37)34(16-20(6)7)33-27(36)23(15-19(4)5)31-26(35)22(14-18(2)3)32-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-25H,8,14-17H2,1-7H3,(H,31,35)(H,32,39)(H,33,36)/t22-,23-,24-,25-/m0/s1 | ||
| HET Code: AZ0 | PubChem: 10919006 | |
| DrugBank: - | ChEMBL: CHEMBL1213570 | |
| Molecular Formula: C30H46N4O8 | Mol. Weight: 590.33154 | logP: 2.7047 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 155.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 140 | A | 37.38 | 13.4 | Epoxide |  |
Binding Affinity |
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