Ligand |
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| Ligand Name: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide | ||
| Canonical SMILES: Fc(c1)ccc(c12)[nH]c3c2CN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(C#N)CC5 | ||
| Standard InChI: InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1 | ||
| HET Code: 0LC | PubChem: 25142042 | |
| DrugBank: - | ChEMBL: CHEMBL2164678 | |
| Molecular Formula: C23H25FN4O2 | Mol. Weight: 408.19617 | logP: 3.17048 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 88.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.17 | 11.63 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : <1 nM |