Ligand |
||
 | ||
| Ligand Name: 1,2-Epoxyoctane | ||
| Canonical SMILES: CCCCCC[C@H]1CO1 | ||
| Standard InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3/t8-/m0/s1 | ||
| HET Code: 7F2 | PubChem: 1620685 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H16O | Mol. Weight: 128.12012 | logP: 2.3556 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 5 | TPSA: 12.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 129 | A | 17.67 | 7.28 | Epoxide |  |
Binding Affinity |
||
- |