Ligand |
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| Ligand Name: 3,4-difluorobenzenethiol | ||
| Canonical SMILES: Fc1ccc(S)cc1F | ||
| Standard InChI: InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | ||
| HET Code: 2XG | PubChem: 2778378 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H4F2S | Mol. Weight: 146.00018 | logP: 2.2535 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 0 | TPSA: 0.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 39 | A | 52.44 | 99.99 | Thiol |  |
Binding Affinity |
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- |