Ligand |
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| Ligand Name: N-{5-[8-(4-methanesulfonamidophenyl)-2-oxo-1H,2H-benzo[h]1,6-naphthyridin-1-yl]-2-methylphenyl}prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc1cc(ccc1C)-n2c(=O)ccc(c23)cnc4c3ccc(c4)-c5ccc(cc5)NS(=O)(=O)C | ||
| Standard InChI: InChI=1S/C29H24N4O4S/c1-4-27(34)31-25-16-23(12-5-18(25)2)33-28(35)14-9-21-17-30-26-15-20(8-13-24(26)29(21)33)19-6-10-22(11-7-19)32-38(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34) | ||
| HET Code: H88 | PubChem: 155368265 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H24N4O4S | Mol. Weight: 524.15186 | logP: 5.01032 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 110.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 496 | A | 30.03 | 11.74 | Vinyl Carbonyl |  |
Binding Affinity |
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