Ligand |
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| Ligand Name: N-(2-chloro-5-{[(1-{[4-(5-oxo-3-phenyl-5,6-dihydro-1,6-naphthyridin-2-yl)phenyl]methyl}piperidin-4-yl)carbamoyl]amino}phenyl)prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3ccc(cc3)-c(nc(c45)cc[nH]c5=O)c(c4)-c6ccccc6 | ||
| Standard InChI: InChI=1S/C36H33ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h2-14,17,20-21,26H,1,15-16,18-19,22H2,(H,38,45)(H,41,44)(H2,39,40,46) | ||
| HET Code: G4T | PubChem: 145746999 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H33ClN6O3 | Mol. Weight: 632.2303 | logP: 6.8211 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 119.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 310 | A | 37.63 | 11.14 | Vinyl Carbonyl |  |
Binding Affinity |
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