Ligand |
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| Ligand Name: 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | ||
| HET ID: FNQ | PubChem: 138753208 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=c1[nH]cnc2c1ccnc2n1ncc(c1)CCN1CCC(CC1)c1ccc(cc1)c1cccnc1 | ||
| Standard InChI: InChI=1S/C28H27N7O/c36-28-25-7-12-30-27(26(25)31-19-32-28)35-18-20(16-33-35)8-13-34-14-9-23(10-15-34)21-3-5-22(6-4-21)24-2-1-11-29-17-24/h1-7,11-12,16-19,23H,8-10,13-15H2,(H,31,32,36) | ||
| Molecular Formula: C28H27N7O | Mol. Weight: 477.56027 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: False | logP: 3.9258 |
| HBD: 1 | HBA: 7 | TPSA: 92.59 |
| #Bonds: 42 | #Rotatable Bonds: 6 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 131 nM |