Ligand |
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| Ligand Name: N-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide | ||
| Canonical SMILES: C\C(\C=C1/SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C/c1ccccc1 | ||
| Standard InChI: InChI=1S/C19H16N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-13,20H,1H3/b14-12+,17-13- | ||
| HET Code: 5X | PubChem: 1998838 | |
| DrugBank: - | ChEMBL: CHEMBL381033 | |
| Molecular Formula: C19H16N2O3S3 | Mol. Weight: 416.03232 | logP: 3.7276 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 66.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 366 | A | 49.41 | 14.66 | Vinyl Carbonyl |  |
Binding Affinity |
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