Ligand |
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| Ligand Name: (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol | ||
| HET ID: 92Y | PubChem: 132472249 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN(C[C@H]1[C@H]2CC[C@@]([C@H]1O)(C2)c1ccccc1)C | ||
| Standard InChI: InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1 | ||
| Molecular Formula: C16H23NO | Mol. Weight: 245.35992 | Heavy Atoms: 18 |
| Charge: 0 | Is Chiral: True | logP: 2.2768 |
| HBD: 1 | HBA: 2 | TPSA: 23.47 |
| #Bonds: 23 | #Rotatable Bonds: 3 | Shape Complexity: 0.625 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 81700 nM |