Ligand |
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| Ligand Name: 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | ||
| HET ID: FO8 | PubChem: 138753209 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=c1[nH]cnc2c1ccnc2n1ncc(c1)CCN1CCC(CC1)c1ccc(cc1)CCN1CCOCC1 | ||
| Standard InChI: InChI=1S/C29H35N7O2/c37-29-26-5-10-30-28(27(26)31-21-32-29)36-20-23(19-33-36)7-12-34-13-8-25(9-14-34)24-3-1-22(2-4-24)6-11-35-15-17-38-18-16-35/h1-5,10,19-21,25H,6-9,11-18H2,(H,31,32,37) | ||
| Molecular Formula: C29H35N7O2 | Mol. Weight: 513.6339 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: False | logP: 2.6764 |
| HBD: 1 | HBA: 8 | TPSA: 92.17 |
| #Bonds: 44 | #Rotatable Bonds: 8 | Shape Complexity: 0.44827586 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 77 nM |