Ligand |
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| Ligand Name: (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | ||
| HET ID: DZ7 | PubChem: 10762160 | |
| DrugBank: - | ChEMBL: CHEMBL168938 | |
| Canonical SMILES: COc1cc2c(cc1OC)C/C(=CC1CCN(CC1)Cc1ccccc1)/C2=O | ||
| Standard InChI: InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+ | ||
| Molecular Formula: C24H27NO3 | Mol. Weight: 377.47607 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 4.2191 |
| HBD: 0 | HBA: 4 | TPSA: 38.77 |
| #Bonds: 31 | #Rotatable Bonds: 5 | Shape Complexity: 0.375 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 11.119999885559082 nM |