Ligand |
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| Ligand Name: N-(2-sulfanylethyl)benzamide | ||
| Canonical SMILES: c1ccccc1C(=O)NCCS | ||
| Standard InChI: InChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11) | ||
| HET Code: BFE | PubChem: 11309882 | |
| DrugBank: - | ChEMBL: CHEMBL1738771 | |
| Molecular Formula: C9H11NOS | Mol. Weight: 181.05614 | logP: 1.3462 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 64 | A | 16.62 | 99.99 | Thiol |  |
Binding Affinity |
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