Ligand |
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| Ligand Name: N-[1-methyl-2-oxo-3-(1-{[4-(5-oxo-3-phenyl-5,6-dihydro-1,6-naphthyridin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]prop-2-enamide | ||
| Canonical SMILES: Cn1c2ccc(NC(=O)C=C)cc2n(C2CCN(Cc3ccc(cc3)-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)CC2)c1=O | ||
| Standard InChI: InChI=1S/C37H34N6O3/c1-3-34(44)39-27-13-14-32-33(21-27)43(37(46)41(32)2)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-5-4-6-8-25)22-30-31(40-35)15-18-38-36(30)45/h3-15,18,21-22,28H,1,16-17,19-20,23H2,2H3,(H,38,45)(H,39,44) | ||
| HET Code: G4H | PubChem: 145746994 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C37H34N6O3 | Mol. Weight: 610.2692 | logP: 5.8721 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 105.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 310 | A | 26.98 | 10.98 | Vinyl Carbonyl |  |
Binding Affinity |
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