Ligand |
||
 | ||
| Ligand Name: CA073 | ||
| Canonical SMILES: CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1 | ||
| HET Code: 73V | PubChem: 22850133 | |
| DrugBank: DB07219 | ChEMBL: CHEMBL1230537 | |
| Molecular Formula: C25H35N3O6 | Mol. Weight: 473.2526 | logP: 1.5453 |
| 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 | 16.24 | 14.22 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 9100 nM |