Ligand |
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| Ligand Name: 1H-benzimidazol-2-ylmethanethiol | ||
| Canonical SMILES: c1cccc(c12)nc([nH]2)CS | ||
| Standard InChI: InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10) | ||
| HET Code: 2XO | PubChem: 95983 | |
| DrugBank: - | ChEMBL: CHEMBL2358377 | |
| Molecular Formula: C8H8N2S | Mol. Weight: 164.04082 | logP: 1.9927 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 28.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 39 | A | 81.9 | 99.99 | Thiol |  |
Binding Affinity |
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