Ligand |
||
 | ||
| Ligand Name: N-[2-({2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]prop-2-enamide | ||
| Canonical SMILES: COc1cncc(c1)Nc2ncc(C(F)(F)F)c(n2)Nc3ccccc3NC(=O)C=C | ||
| Standard InChI: InChI=1S/C20H17F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h3-11H,1H2,2H3,(H,27,30)(H2,25,26,28,29) | ||
| HET Code: 6TT | PubChem: 90330990 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H17F3N6O2 | Mol. Weight: 430.1365 | logP: 4.5107 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 101.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 166 | A | 18.2 | 13.64 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 8 nM |