Ligand |
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| Ligand Name: CA075 | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O | ||
| Standard InChI: InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1 | ||
| HET Code: 75V | PubChem: 23647358 | |
| DrugBank: DB07224 | ChEMBL: CHEMBL1230544 | |
| Molecular Formula: C15H24N2O7 | Mol. Weight: 344.15836 | logP: -0.5629 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 134.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 16.14 | 14.5 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 23 nM |