Ligand |
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| Ligand Name: 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | ||
| HET ID: FQB | PubChem: 138393334 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN(CCc1ccc(cc1)C1CCN(CC1)CCc1cnn(c1)c1nccc2c1nc[nH]c2=O)C | ||
| Standard InChI: InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35) | ||
| Molecular Formula: C27H33N7O | Mol. Weight: 471.59723 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: False | logP: 2.9679 |
| HBD: 1 | HBA: 7 | TPSA: 82.94 |
| #Bonds: 40 | #Rotatable Bonds: 8 | Shape Complexity: 0.4074074 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 0.004000000189989805 nM |