Ligand |
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| Ligand Name: methyl 2-{N-[(3E,5E)-16-azido-2-oxohexadeca-3,5-dien-1-yl]-4-methylbenzenesulfonamido}acetate | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(CC(=O)OC)CC(=O)/C=C/C=C/CCCCCCCCCCN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C26H38N4O5S/c1-23-16-18-25(19-17-23)36(33,34)30(22-26(32)35-2)21-24(31)15-13-11-9-7-5-3-4-6-8-10-12-14-20-28-29-27/h9,11,13,15-19H,3-8,10,12,14,20-22H2,1-2H3/b11-9+,15-13+ | ||
| HET Code: 8XO | PubChem: 145976022 | |
| DrugBank: - | ChEMBL: CHEMBL4203119 | |
| Molecular Formula: C26H38N4O5S | Mol. Weight: 518.2563 | logP: 5.66142 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 19 | TPSA: 129.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 41.72 | 13.5 | Butadienyl Carbonyl |  |
Binding Affinity |
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