Ligand |
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| Ligand Name: 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | ||
| Canonical SMILES: N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1cn2ccccc2n1)C1CCCC1 | ||
| Standard InChI: InChI=1S/C21H24N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,14,17H,1-2,5-6,9-12,15H2 | ||
| HET Code: 7KH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H24N8O | Mol. Weight: 404.2073 | logP: 2.17678 |
| HBD: 0 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 95.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.49 | 12.88 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 35 nM |