Ligand |
||
 | ||
| Ligand Name: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | ||
| HET ID: FQH | PubChem: 127032361, 137175122 | |
| DrugBank: - | ChEMBL: CHEMBL3775548 | |
| Canonical SMILES: O=c1[nH]cnc2c1ccnc2n1ncc(c1)CCN1CCC(CC1)c1cccc(c1)C(F)(F)F | ||
| Standard InChI: InChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34) | ||
| Molecular Formula: C24H23F3N6O | Mol. Weight: 468.47424 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: False | logP: 3.8826 |
| HBD: 1 | HBA: 6 | TPSA: 79.7 |
| #Bonds: 39 | #Rotatable Bonds: 6 | Shape Complexity: 0.33333334 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | IC50 : 128 nM |