Ligand |
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| Ligand Name: N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide | ||
| HET ID: P85 | PubChem: 73659185 | |
| DrugBank: - | ChEMBL: CHEMBL3233814 | |
| Canonical SMILES: Fc1ccc(cc1)CNC(=O)C1CCN(CC1)[C@@H](c1cccc2c1cccc2)C | ||
| Standard InChI: InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1 | ||
| Molecular Formula: C25H27FN2O | Mol. Weight: 390.49307 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 5.3971 |
| HBD: 1 | HBA: 3 | TPSA: 32.34 |
| #Bonds: 33 | #Rotatable Bonds: 6 | Shape Complexity: 0.32 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 490 nM |