Ligand |
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| Ligand Name: 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile | ||
| Canonical SMILES: N#Cc1nc(NC2CCCCC2)nc(n1)N1CCNCC1 | ||
| Standard InChI: InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20) | ||
| HET Code: ORG | PubChem: 11471738 | |
| DrugBank: - | ChEMBL: CHEMBL1084679 | |
| Molecular Formula: C14H21N7 | Mol. Weight: 287.18585 | logP: 0.89748 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 3 | TPSA: 89.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 15.03 | 12.56 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1 nM |
| BindingDB | IC50 : 1 nM |