Ligand |
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| Ligand Name: methyl 2-{N-[(3E,5E)-2-oxohexadeca-3,5-dien-1-yl]-4-methylbenzenesulfonamido}acetate | ||
| Canonical SMILES: CCCCCCCCCC/C=C/C=C/C(=O)CN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1 | ||
| Standard InChI: InChI=1S/C26H39NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)21-27(22-26(29)32-3)33(30,31)25-19-17-23(2)18-20-25/h13-20H,4-12,21-22H2,1-3H3/b14-13+,16-15+ | ||
| HET Code: T65 | PubChem: 145973900 | |
| DrugBank: - | ChEMBL: CHEMBL4214774 | |
| Molecular Formula: C26H39NO5S | Mol. Weight: 477.25488 | logP: 5.37102 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 17 | TPSA: 80.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 47.91 | 12.52 | Vinyl Carbonyl |  |
Binding Affinity |
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