Ligand |
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| Ligand Name: 4-{cyclopentyl[(pyrazin-2-yl)methyl]amino}-6-(morpholin-4-yl)-1,3,5-triazine-2-carbonitrile | ||
| Canonical SMILES: c1nccnc1CN(C2CCCC2)c3nc(C#N)nc(n3)N4CCOCC4 | ||
| Standard InChI: InChI=1S/C18H22N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)13-14-12-20-5-6-21-14/h5-6,12,15H,1-4,7-10,13H2 | ||
| HET Code: 7KN | PubChem: 155521458 | |
| DrugBank: - | ChEMBL: CHEMBL4450100 | |
| Molecular Formula: C18H22N8O | Mol. Weight: 366.19165 | logP: 1.31908 |
| HBD: 0 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 103.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.36 | 12.38 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 146 nM |