Ligand |
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| Ligand Name: 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide | ||
| HET ID: JCW | PubChem: 145997881 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Fc1ncc(cc1c1nccc(c1)C(=O)N)[C@H]1C[C@H]2N[C@@H]1CC2 | ||
| Standard InChI: InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/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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