Ligand |
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| Ligand Name: 7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile | ||
| Canonical SMILES: CN1CCN(CC1)c1ccc(Cc2cc3cnc(nc3n2C2CCCCC2)C#N)cc1 | ||
| Standard InChI: InChI=1S/C25H30N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15H2,1H3 | ||
| HET Code: CKE | PubChem: 17968234 | |
| DrugBank: - | ChEMBL: CHEMBL398718 | |
| Molecular Formula: C25H30N6 | Mol. Weight: 414.2532 | logP: 4.15078 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 60.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 19.36 | 11.97 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1 nM |