Ligand |
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| Ligand Name: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide | ||
| Canonical SMILES: Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(C#N)CC4 | ||
| Standard InChI: InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1 | ||
| HET Code: 0LB | PubChem: 70278898 | |
| DrugBank: - | ChEMBL: CHEMBL2070936 | |
| Molecular Formula: C22H27FN4O2 | Mol. Weight: 398.2118 | logP: 2.45308 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 76.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.24 | 12.93 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 15 nM , IC50 : 15.8 nM , IC50 : 15.85 nM |