Ligand |
||
 | ||
| Ligand Name: N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide | ||
| Canonical SMILES: Brc1ccc(\C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1 | ||
| Standard InChI: InChI=1S/C16H11BrN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-10,18H/b14-10- | ||
| HET Code: 5H | PubChem: 1552029 | |
| DrugBank: - | ChEMBL: CHEMBL200965 | |
| Molecular Formula: C16H11BrN2O3S3 | Mol. Weight: 453.91153 | logP: 3.5438 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 66.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 366 | A | 49.4 | 16.11 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |