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PubMed code 28117121

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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Article
PubMed
n/an/a 292n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50211660
PNG
(CHEMBL3915254)
Show SMILES Cc1nc2ccccc2n(CC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=S)NC2CCCCC2)c1=O
Show InChI InChI=1S/C24H27N5O4S2/c1-16-23(31)29(21-10-6-5-9-20(21)25-16)15-22(30)26-18-11-13-19(14-12-18)35(32,33)28-24(34)27-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,30)(H2,27,28,34)
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n/an/a 350n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50211669
PNG
(CHEMBL3943220)
Show SMILES CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3nc(C)c2=O)cc1
Show InChI InChI=1S/C22H25N5O4S2/c1-3-4-13-23-22(32)26-33(30,31)17-11-9-16(10-12-17)25-20(28)14-27-19-8-6-5-7-18(19)24-15(2)21(27)29/h5-12H,3-4,13-14H2,1-2H3,(H,25,28)(H2,23,26,32)
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n/an/a 369n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50211676
PNG
(CHEMBL3899514)
Show SMILES Cc1nc2ccccc2n(CC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCCCC2)c1=O
Show InChI InChI=1S/C24H27N5O5S/c1-16-23(31)29(21-10-6-5-9-20(21)25-16)15-22(30)26-18-11-13-19(14-12-18)35(33,34)28-24(32)27-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,30)(H2,27,28,32)
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n/an/a 482n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50211656
PNG
(CHEMBL3959627)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3nc(C)c2=O)cc1
Show InChI InChI=1S/C22H25N5O5S/c1-3-4-13-23-22(30)26-33(31,32)17-11-9-16(10-12-17)25-20(28)14-27-19-8-6-5-7-18(19)24-15(2)21(27)29/h5-12H,3-4,13-14H2,1-2H3,(H,25,28)(H2,23,26,30)
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n/an/a 491n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50211677
PNG
(CHEMBL3977442)
Show SMILES O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C23H27N5O5S/c29-21-15-28(20-9-5-4-8-19(20)26-21)22(30)14-24-16-10-12-18(13-11-16)34(32,33)27-23(31)25-17-6-2-1-3-7-17/h4-5,8-13,17,24H,1-3,6-7,14-15H2,(H,26,29)(H2,25,27,31)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50211659
PNG
(CHEMBL3949291)
Show SMILES O=C(CN1CC(=O)Nc2ccccc12)Nc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H27N5O5S/c29-21(14-28-15-22(30)26-19-8-4-5-9-20(19)28)24-17-10-12-18(13-11-17)34(32,33)27-23(31)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,24,29)(H,26,30)(H2,25,27,31)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50211658
PNG
(CHEMBL3986626)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H25N5O5S/c1-2-3-12-22-21(29)25-32(30,31)16-10-8-15(9-11-16)23-19(27)13-26-14-20(28)24-17-6-4-5-7-18(17)26/h4-11H,2-3,12-14H2,1H3,(H,23,27)(H,24,28)(H2,22,25,29)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (human))
BDBM50211657
PNG
(CHEMBL3941555)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H25N5O5S/c1-2-3-12-22-21(29)25-32(30,31)16-10-8-15(9-11-16)23-13-20(28)26-14-19(27)24-17-6-4-5-7-18(17)26/h4-11,23H,2-3,12-14H2,1H3,(H,24,27)(H2,22,25,29)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%