Ligand |
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| Ligand Name: neratinib | ||
| Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C | ||
| Standard InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ | ||
| HET Code: HKI | PubChem: 9915743 | |
| DrugBank: DB11828 | ChEMBL: CHEMBL180022 | |
| Molecular Formula: C30H29ClN6O3 | Mol. Weight: 556.199 | logP: 5.93248 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 11 | TPSA: 112.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 34.12 | 11.8 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 66 nM |