Ligand |
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| Ligand Name: 1,2-epoxyhexane | ||
| Canonical SMILES: CCCC[C@H]1CO1 | ||
| Standard InChI: InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1 | ||
| HET Code: 7FB | PubChem: 1549991 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H12O | Mol. Weight: 100.08881 | logP: 1.5754 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 12.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 129 | A | 16.73 | 7.7 | Epoxide |  |
Binding Affinity |
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