Ligand |
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| Ligand Name: 3,3-diphenyl-N-(2-sulfanylethyl)propanamide | ||
| Canonical SMILES: SCCNC(=O)CC(c1ccccc1)c2ccccc2 | ||
| Standard InChI: InChI=1S/C17H19NOS/c19-17(18-11-12-20)13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,18,19) | ||
| HET Code: BFG | PubChem: 52914846 | |
| DrugBank: - | ChEMBL: CHEMBL1738772 | |
| Molecular Formula: C17H19NOS | Mol. Weight: 285.11874 | logP: 3.2546 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 6 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 64 | A | 37.47 | 99.99 | Thiol |  |
Binding Affinity |
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