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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50048178   
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))
BDBM50207272
PNG
(CHEMBL3960906)
Show SMILES O=C(CN1c2ccccc2Sc2ccccc12)NNC(=S)NCc1ccccc1
Show InChI InChI=1S/C22H20N4OS2/c27-21(24-25-22(28)23-14-16-8-2-1-3-9-16)15-26-17-10-4-6-12-19(17)29-20-13-7-5-11-18(20)26/h1-13H,14-15H2,(H,24,27)(H2,23,25,28)
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n/an/an/an/a 2.17E+4n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in African green monkey COS7 cells after 42 hrs by dual luciferase repo...


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207272
PNG
(CHEMBL3960906)
Show SMILES O=C(CN1c2ccccc2Sc2ccccc12)NNC(=S)NCc1ccccc1
Show InChI InChI=1S/C22H20N4OS2/c27-21(24-25-22(28)23-14-16-8-2-1-3-9-16)15-26-17-10-4-6-12-19(17)29-20-13-7-5-11-18(20)26/h1-13H,14-15H2,(H,24,27)(H2,23,25,28)
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n/an/an/an/a 2.80E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207273
PNG
(CHEMBL3891909)
Show SMILES FC(F)(F)c1cc(Cc2cc(NS(=O)(=O)c3ccccc3)cc(c2)C(F)(F)F)cc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C27H20F6N2O4S2/c28-26(29,30)20-12-18(14-22(16-20)34-40(36,37)24-7-3-1-4-8-24)11-19-13-21(27(31,32)33)17-23(15-19)35-41(38,39)25-9-5-2-6-10-25/h1-10,12-17,34-35H,11H2
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n/an/an/an/a 600n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207274
PNG
(CHEMBL3962023)
Show SMILES COc1ccc(cc1)-c1cn2cccc(OCc3ccc(Cl)c(Cl)c3)c2n1
Show InChI InChI=1S/C21H16Cl2N2O2/c1-26-16-7-5-15(6-8-16)19-12-25-10-2-3-20(21(25)24-19)27-13-14-4-9-17(22)18(23)11-14/h2-12H,13H2,1H3
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n/an/an/an/a 3.10E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50043280
PNG
(4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidaz...)
Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C
Show InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
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n/an/an/an/a 4.70E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in African green monkey COS7 cells after 42 hrs by dual luciferase repo...


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | Pioglitazone | US10...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
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n/an/an/an/a 500n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in African green monkey COS7 cells after 42 hrs by dual luciferase repo...


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207273
PNG
(CHEMBL3891909)
Show SMILES FC(F)(F)c1cc(Cc2cc(NS(=O)(=O)c3ccccc3)cc(c2)C(F)(F)F)cc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C27H20F6N2O4S2/c28-26(29,30)20-12-18(14-22(16-20)34-40(36,37)24-7-3-1-4-8-24)11-19-13-21(27(31,32)33)17-23(15-19)35-41(38,39)25-9-5-2-6-10-25/h1-10,12-17,34-35H,11H2
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n/an/an/an/a 3.40E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in African green monkey COS7 cells after 42 hrs by dual luciferase repo...


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50043280
PNG
(4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidaz...)
Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C
Show InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
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n/an/an/an/a 700n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207275
PNG
(CHEMBL3913928)
Show SMILES CSc1nc(Sc2nnc([nH]2)-c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(Sc2nnc([nH]2)-c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1
Show InChI InChI=1S/C25H12F12N8S3/c1-46-19-38-15(47-20-40-17(42-44-20)9-2-11(22(26,27)28)6-12(3-9)23(29,30)31)8-16(39-19)48-21-41-18(43-45-21)10-4-13(24(32,33)34)7-14(5-10)25(35,36)37/h2-8H,1H3,(H,40,42,44)(H,41,43,45)
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n/an/an/an/a 5.40E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50207276
PNG
(CHEMBL3973020)
Show SMILES Clc1ccc(cc1)-c1c(cnn1S(=O)(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H12Cl4N2O4S2/c22-14-3-1-13(2-4-14)21-20(32(28,29)17-8-5-15(23)6-9-17)12-26-27(21)33(30,31)19-10-7-16(24)11-18(19)25/h1-12H
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n/an/an/an/a 2.10E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | Pioglitazone | US10...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
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n/an/an/an/a 1.60E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay


Eur J Med Chem 124: 49-62 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.072
BindingDB Entry DOI: 10.7270/Q2K939G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)