Ligand |
||
 | ||
| Ligand Name: 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE | ||
| HET ID: LGL | PubChem: 135740054, 18677450 | |
| DrugBank: - | ChEMBL: CHEMBL578098 | |
| Canonical SMILES: O=C1N(CCc2c1n(nc2C(F)(F)F)c1cccc(c1)c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1CN1CCCC1 | ||
| Standard InChI: InChI=1S/C32H28F3N7O2/c33-32(34,35)28-26-14-17-41(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-40-15-3-4-16-40)30(43)27(26)42(39-28)24-8-5-7-21(18-24)29-36-31(44)38-37-29/h1-2,5-13,18H,3-4,14-17,19H2,(H2,36,37,38,44) | ||
| Molecular Formula: C32H28F3N7O2 | Mol. Weight: 599.60565 | Heavy Atoms: 44 |
| Charge: 0 | Is Chiral: False | logP: 5.4381 |
| HBD: 2 | HBA: 7 | TPSA: 102.91 |
| #Bonds: 52 | #Rotatable Bonds: 7 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.4000000059604645 nM |
| BindingDB | Ki : 0.4000000059604645 nM |