Ligand |
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| Ligand Name: CA076 | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O | ||
| Standard InChI: InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1 | ||
| HET Code: 76V | PubChem: 46937062 | |
| DrugBank: DB07225 | ChEMBL: CHEMBL1230547 | |
| Molecular Formula: C18H30N2O7 | Mol. Weight: 386.2053 | logP: 0.4633 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 134.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 15.44 | 14.55 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 24 nM |