Ligand |
||
 | ||
| Ligand Name: EpoY | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C15H17NO7/c1-2-22-15(21)12-11(23-12)13(18)16-10(14(19)20)7-8-3-5-9(17)6-4-8/h3-6,10-12,17H,2,7H2,1H3,(H,16,18)(H,19,20)/t10-,11-,12-/m0/s1 | ||
| HET Code: BJL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H17NO7 | Mol. Weight: 323.1005 | logP: -0.1654 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 125.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 169 | A | 26.38 | 14.17 | Epoxide |  |
Binding Affinity |
||
- |