Ligand |
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| Ligand Name: N-[2-({5-chloro-2-[(oxan-4-yl)amino]pyrimidin-4-yl}amino)phenyl]prop-2-enamide | ||
| Canonical SMILES: C1COCCC1Nc2ncc(Cl)c(n2)Nc3ccccc3NC(=O)C=C | ||
| Standard InChI: InChI=1S/C18H20ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h2-6,11-12H,1,7-10H2,(H,22,25)(H2,20,21,23,24) | ||
| HET Code: CQ3 | PubChem: 90331409 | |
| DrugBank: - | ChEMBL: CHEMBL3590118 | |
| Molecular Formula: C18H20ClN5O2 | Mol. Weight: 373.13055 | logP: 3.589 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 88.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 166 | A | 17.44 | 13.31 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 480 nM , IC50 : 4000 nM , IC50 : >30000 nM |