Ligand |
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| Ligand Name: N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide | ||
| Canonical SMILES: Cc1cccc(NC(=O)C=C)c1Nc2cc(ncn2)-c3cccnc3Nc4c(Cl)c(OC)cc(c4Cl)OC | ||
| Standard InChI: InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34) | ||
| HET Code: BYU | PubChem: 146035890 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H24Cl2N6O3 | Mol. Weight: 550.1287 | logP: 6.78272 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 9 | TPSA: 110.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 552 | A | 39.28 | 10.63 | Vinyl Carbonyl |  |
Binding Affinity |
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