Ligand |
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| Ligand Name: (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | ||
| HET ID: DZ0 | PubChem: 10521609 | |
| DrugBank: - | ChEMBL: CHEMBL3818084 | |
| Canonical SMILES: COc1ccc2c(c1)C/C(=CC1CCN(CC1)Cc1ccccc1)/C2=O | ||
| Standard InChI: InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ | ||
| Molecular Formula: C23H25NO2 | Mol. Weight: 347.4501 | Heavy Atoms: 26 |
| Charge: 0 | Is Chiral: False | logP: 4.2105 |
| HBD: 0 | HBA: 3 | TPSA: 29.54 |
| #Bonds: 29 | #Rotatable Bonds: 4 | Shape Complexity: 0.3478261 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 29.860000610351562 nM |