Ligand |
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| Ligand Name: 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | ||
| HET ID: FQE | PubChem: 138753211 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN(C)CCC1=CC(=CC=C1)C2CCN(CC2)CCC3=CN(N=C3)C4=NC=CC5=C4N=CNC5=O | ||
| Standard InChI: InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(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: 39 | #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 : 2 nM |