Ligand |
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| Ligand Name: 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzonitrile | ||
| Canonical SMILES: O=C1CSC(=S)N1Cc2ccc(C#N)cc2 | ||
| Standard InChI: InChI=1S/C11H8N2OS2/c12-5-8-1-3-9(4-2-8)6-13-10(14)7-16-11(13)15/h1-4H,6-7H2 | ||
| HET Code: 1ZW | PubChem: 2731175 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H8N2OS2 | Mol. Weight: 248.00781 | logP: 1.91858 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 44.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | PRO 1 | A | 17.07 | - | Rhodanine |  |
Binding Affinity |
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