Ligand |
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| Ligand Name: Osimertinib | ||
| Canonical SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 | ||
| Standard InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | ||
| HET Code: YY3 | PubChem: 71496458 | |
| DrugBank: DB09330 | ChEMBL: CHEMBL3353410 | |
| Molecular Formula: C28H33N7O2 | Mol. Weight: 499.26956 | logP: 4.5098 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 10 | TPSA: 87.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 22.77 | 12.28 | Vinyl Carbonyl |  |
Binding Affinity |
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