Ligand |
||
 | ||
| Ligand Name: (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | ||
| HET ID: FFG | PubChem: 136066129, 46232667 | |
| DrugBank: - | ChEMBL: CHEMBL577677 | |
| Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccccc1c1ccc(cc1)N1CCc2c(C1=O)n(nc2C(F)(F)F)c1cccc(c1)c1n[nH]c(=O)[nH]1 | ||
| Standard InChI: InChI=1S/C32H28F3N7O3/c33-32(34,35)28-26-13-15-41(30(44)27(26)42(39-28)23-6-3-5-20(16-23)29-36-31(45)38-37-29)22-10-8-19(9-11-22)25-7-2-1-4-21(25)17-40-14-12-24(43)18-40/h1-11,16,24,43H,12-15,17-18H2,(H2,36,37,38,45)/t24-/m1/s1 | ||
| Molecular Formula: C32H28F3N7O3 | Mol. Weight: 615.60504 | Heavy Atoms: 45 |
| Charge: 0 | Is Chiral: True | logP: 4.4089 |
| HBD: 3 | HBA: 8 | TPSA: 123.14 |
| #Bonds: 54 | #Rotatable Bonds: 7 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.03125 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.8399999737739563 nM |
| BindingDB | Ki : 0.8399999737739563 nM |
| Binding MOAD | Ki : 0.8399999737739563 nM |