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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.0
BDBM50514832

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50514832
PNG
(CHEMBL4483378)
Show SMILES CCCCCCC(Sc1nc2ccc(NCc3cccc(Cl)c3)cc2s1)C(O)=O
Show InChI InChI=1S/C22H25ClN2O2S2/c1-2-3-4-5-9-19(21(26)27)28-22-25-18-11-10-17(13-20(18)29-22)24-14-15-7-6-8-16(23)12-15/h6-8,10-13,19,24H,2-5,9,14H2,1H3,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.50E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay


J Med Chem 63: 4555-4561 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01786
BindingDB Entry DOI: 10.7270/Q2DB856K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50514832
PNG
(CHEMBL4483378)
Show SMILES CCCCCCC(Sc1nc2ccc(NCc3cccc(Cl)c3)cc2s1)C(O)=O
Show InChI InChI=1S/C22H25ClN2O2S2/c1-2-3-4-5-9-19(21(26)27)28-22-25-18-11-10-17(13-20(18)29-22)24-14-15-7-6-8-16(23)12-15/h6-8,10-13,19,24H,2-5,9,14H2,1H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.90E+3n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay


J Med Chem 63: 4555-4561 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01786
BindingDB Entry DOI: 10.7270/Q2DB856K
More data for this
Ligand-Target Pair