Ligand |
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| Ligand Name: Styrene oxide | ||
| Canonical SMILES: C1O[C@@H]1c2ccccc2 | ||
| Standard InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1 | ||
| HET Code: FEH | PubChem: 114705 | |
| DrugBank: DB04499 | ChEMBL: CHEMBL1235743 | |
| Molecular Formula: C8H8O | Mol. Weight: 120.05752 | logP: 1.7579 |
| 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 | A | 15.2 | 7.87 | Epoxide |  |
Binding Affinity |
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