Ligand |
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| Ligand Name: 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide | ||
| HET ID: JC8 | PubChem: 145997880 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: NC(=O)c1ccc(nc1)c1cc(cnc1F)[C@H]1C[C@H]2N[C@@H]1CC2 | ||
| Standard InChI: InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1 | ||
| Molecular Formula: C17H17FN4O | Mol. Weight: 312.3415 | Heavy Atoms: 23 |
| Charge: 0 | Is Chiral: True | logP: 3.0186 |
| HBD: 2 | HBA: 5 | TPSA: 80.9 |
| #Bonds: 29 | #Rotatable Bonds: 3 | Shape Complexity: 0.3529412 |
| Stereocomplexity: 0.1764706 | Ligand Type: Small Molecule | |
Binding Affinity |
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