Ligand |
||
 | ||
| Ligand Name: Afatinib | ||
| Canonical SMILES: CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 | ||
| Standard InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | ||
| HET Code: 0WN | PubChem: 10184653 | |
| DrugBank: DB08916 | ChEMBL: CHEMBL1173655 | |
| Molecular Formula: C24H25ClFN5O3 | Mol. Weight: 485.163 | logP: 4.3899 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 88.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 122 | A | None | 9.92 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |