Ligand |
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| Ligand Name: Dacomitinib | ||
| Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCCC1 | ||
| Standard InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ | ||
| HET Code: 1C9 | PubChem: 11511120 | |
| DrugBank: DB11963 | ChEMBL: CHEMBL2110732 | |
| Molecular Formula: C24H25ClFN5O2 | Mol. Weight: 469.1681 | logP: 5.1551 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 79.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 26.38 | 12.88 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 0.63 nM , IC50 : 1.8 nM , IC50 : 6.9 nM , IC50 : 6 nM , IC50 : 11 nM , IC50 : 42 nM |