Ligand |
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| Ligand Name: B-CA059 | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O | ||
| Standard InChI: InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1 | ||
| HET Code: 59A | PubChem: 23647357 | |
| DrugBank: DB07160 | ChEMBL: CHEMBL1230379 | |
| Molecular Formula: C12H19NO6 | Mol. Weight: 273.12125 | logP: -0.0676 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 105.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 16.32 | 15.23 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 24000 nM |