Ligand |
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| Ligand Name: E-64-C | ||
| Canonical SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11+,12+/m0/s1 | ||
| HET Code: E6C | PubChem: 9995770 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H26N2O5 | Mol. Weight: 314.18417 | logP: 0.5316 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 108.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 16.79 | 15.82 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 40 nM |