Ligand |
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| Ligand Name: 4-bromobenzenethiol | ||
| Canonical SMILES: Sc1ccc(Br)cc1 | ||
| Standard InChI: InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H | ||
| HET Code: 2XE | PubChem: 66049 | |
| DrugBank: - | ChEMBL: CHEMBL278240 | |
| Molecular Formula: C6H5BrS | Mol. Weight: 187.92953 | logP: 2.7378 |
| 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 | 86.71 | 99.99 | Thiol |  |
Binding Affinity |
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