Ligand |
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| Ligand Name: N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide | ||
| Canonical SMILES: CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Oc2cccc(NC(=O)C=C)c2)n1 | ||
| Standard InChI: InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28) | ||
| HET Code: 56G | PubChem: 122186141 | |
| DrugBank: - | ChEMBL: CHEMBL3604921 | |
| Molecular Formula: C22H26N8O2 | Mol. Weight: 434.21786 | logP: 2.92032 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 111.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 345 | A | 34.76 | 13.02 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 28 nM |
| BindingDB | IC50 : 28 nM , IC50 : 170 nM |