Ligand |
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| Ligand Name: 6-[(3,5-difluorophenyl)amino]-9-ethyl-purine-2-carbonitrile | ||
| Canonical SMILES: CCn1cnc(c12)c(nc(n2)C#N)Nc3cc(F)cc(F)c3 | ||
| Standard InChI: InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21) | ||
| HET Code: QL2 | PubChem: 44143088 | |
| DrugBank: - | ChEMBL: CHEMBL567341 | |
| Molecular Formula: C14H10F2N6 | Mol. Weight: 300.0935 | logP: 2.73968 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 79.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 14.23 | 12.84 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.2 nM |
| BindingDB | IC50 : 0.2-10 nM , IC50 : 0.2 nM , IC50 : 10 nM |