Ligand |
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| Ligand Name: E64 | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCNC(N)=N | ||
| Standard InChI: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1 | ||
| HET Code: E64 | PubChem: 439487 | |
| DrugBank: - | ChEMBL: CHEMBL1458713 | |
| Molecular Formula: C15H27N5O5 | Mol. Weight: 357.20123 | logP: -1.25123 |
| HBD: 6 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 169.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 47 | A | 21.53 | 15.13 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 27000 nM |