Ligand |
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| Ligand Name: 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE | ||
| HET ID: 5QC | PubChem: 6914623 | |
| DrugBank: - | ChEMBL: CHEMBL378093 | |
| Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccccc1c1ccc(cc1)N1CCc2c(C1=O)n(nc2C(F)(F)F)c1ccc2c(c1)c(N)no2 | ||
| Standard InChI: InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1 | ||
| Molecular Formula: C31H27F3N6O3 | Mol. Weight: 588.5797 | Heavy Atoms: 43 |
| Charge: 0 | Is Chiral: True | logP: 5.6351 |
| HBD: 2 | HBA: 9 | TPSA: 113.65 |
| #Bonds: 50 | #Rotatable Bonds: 6 | Shape Complexity: 0.2580645 |
| Stereocomplexity: 0.032258064 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.029999999329447746 nM |
| BindingDB | Ki : 0.029999999329447746 nM |
| Binding MOAD | Ki : 0.030000001192092896 nM |