Ligand |
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| Ligand Name: E64d | ||
| Canonical SMILES: CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C | ||
| Standard InChI: InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13+,14+/m0/s1 | ||
| HET Code: E6D | PubChem: 124305757 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H30N2O5 | Mol. Weight: 342.21548 | logP: 1.0101 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 97.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 477 | A | 37.45 | 10.75 | Epoxide |  |
Binding Affinity |
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