Ligand |
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| Ligand Name: 6-(2'-(METHYLSULFONYL)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: LGK | PubChem: 135740055, 18677468 | |
| DrugBank: - | ChEMBL: CHEMBL578474 | |
| Canonical SMILES: O=C1N(CCc2c1n(nc2C(F)(F)F)c1cccc(c1)c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1S(=O)(=O)C | ||
| Standard InChI: InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39) | ||
| Molecular Formula: C28H21F3N6O4S | Mol. Weight: 594.56433 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: False | logP: 5.3887 |
| HBD: 2 | HBA: 8 | TPSA: 142.19 |
| #Bonds: 49 | #Rotatable Bonds: 6 | Shape Complexity: 0.14285715 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2.200000047683716 nM |
| BindingDB | Ki : 2.200000047683716 nM |
| Binding MOAD | Ki : 2.200000047683716 nM |