Ligand |
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| Ligand Name: CA077 | ||
| Canonical SMILES: c1ccccc1CNC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1 | ||
| HET Code: 77B | PubChem: 23647362 | |
| DrugBank: - | ChEMBL: CHEMBL1230550 | |
| Molecular Formula: C29H35N3O6 | Mol. Weight: 521.25256 | logP: 2.3355 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 117.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 16.32 | 14.16 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 46000 nM |