Ligand |
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| Ligand Name: E64-R-P-NH2 | ||
| Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N | ||
| Standard InChI: InChI=1S/C26H47N11O6/c1-14(2)13-16(21(39)32-9-3-4-10-33-25(28)29)36-23(41)19-18(43-19)22(40)35-15(7-5-11-34-26(30)31)24(42)37-12-6-8-17(37)20(27)38/h14-19H,3-13H2,1-2H3,(H2,27,38)(H,32,39)(H,35,40)(H,36,41)(H4,28,29,33)(H4,30,31,34)/t15-,16+,17-,18-,19-/m0/s1 | ||
| HET Code: E69 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H47N11O6 | Mol. Weight: 609.3711 | logP: -3.11146 |
| HBD: 10 | HBA: 8 | |
| #Rotatable Bonds: 18 | TPSA: 287.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 51 | B | 21.99 | 13.0 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 30 nM |