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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peroxisome proliferator-activated receptor' and Ligand = 'BDBM50002869'   
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


(Homo sapiens (Human))
BDBM50002869
PNG
(CHEMBL230522)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(CN)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 |wU:14.28,(-1.42,-12.31,;-2.65,-13.24,;-4.13,-12.79,;-5.02,-14.06,;-4.08,-15.28,;-2.62,-14.78,;-1.29,-15.55,;.04,-14.78,;1.37,-15.55,;2.71,-14.78,;4.04,-15.56,;5.37,-14.79,;5.38,-13.25,;6.71,-12.48,;8.04,-13.25,;9.38,-12.48,;10.71,-13.25,;12.05,-12.48,;12.05,-10.94,;13.38,-13.25,;13.37,-14.78,;14.7,-15.56,;16.04,-14.79,;17.37,-15.57,;17.36,-17.11,;16.05,-13.25,;14.71,-12.48,;8.05,-14.79,;9.38,-15.56,;10.71,-14.78,;12.04,-15.55,;12.04,-17.1,;10.71,-17.87,;9.38,-17.1,;8.05,-17.87,;6.71,-17.1,;8.04,-19.41,;6.71,-20.17,;6.7,-21.71,;8.04,-22.48,;9.38,-21.7,;9.37,-20.17,;4.04,-12.47,;2.71,-13.25,;-6.56,-14.08,;-7.34,-12.77,;-8.88,-12.79,;-9.64,-14.13,;-8.85,-15.46,;-7.3,-15.43,)|
Show InChI InChI=1S/C42H46N4O4/c1-29-38(46-42(50-29)34-12-6-3-7-13-34)24-25-49-36-22-18-30(19-23-36)26-35(28-44-41(48)33-20-16-31(27-43)17-21-33)45-39-15-9-8-14-37(39)40(47)32-10-4-2-5-11-32/h2-15,18-19,22-23,31,33,35,45H,16-17,20-21,24-28,43H2,1H3,(H,44,48)/t31?,33?,35-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
195n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair