Ligand |
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| Ligand Name: 4-Vinyl-1-cyclohexene 1,2-epoxide | ||
| Canonical SMILES: C=C[C@@H](C1)CC[C@H](O2)[C@H]12 | ||
| Standard InChI: InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2/t6-,7+,8+/m1/s1 | ||
| HET Code: BVH | PubChem: 124584073 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H12O | Mol. Weight: 124.08881 | logP: 1.7399 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 1 | TPSA: 12.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 129 | B | 18.98 | 9.45 | Epoxide |  |
Binding Affinity |
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- |