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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'kletzien' and Initial = 'rf'   
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))
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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n/an/a 112n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 120n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50085045
PNG
(5-((4-((6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-...)
Show SMILES Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1O
Show InChI InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,26-27H,9-12H2,1-4H3,(H,25,28)
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n/an/a 370n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Mitochondrial pyruvate carrier 2


(Homo sapiens)
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Displacement of photoprobe from MPC2 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Mitochondrial pyruvate carrier 2


(Homo sapiens)
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/a 1.20E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Displacement of photoprobe from MPC2 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
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/a 1.79E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466688
PNG
(CHEMBL4276678)
Show SMILES COc1cccc(c1)[C@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H19NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23)/t16-,17?/m1/s1
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n/an/a 2.32E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466690
PNG
(CHEMBL4293295)
Show SMILES CCc1ccc(nc1)[C@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)/t16-,17?/m1/s1
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n/an/a 3.12E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50103636
PNG
(ADD-3878 | CHEBI:64227 | Ciglitazone | U-63287)
Show SMILES CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
Show InChI InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/a 7.00E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466693
PNG
(CHEMBL4288064)
Show SMILES CCc1ccc(cc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H19NO4S/c1-2-13-3-7-15(8-4-13)17(22)12-25-16-9-5-14(6-10-16)11-18-19(23)21-20(24)26-18/h3-10,18H,2,11-12H2,1H3,(H,21,23,24)
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n/an/a 8.46E+3n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466691
PNG
(CHEMBL4280830)
Show SMILES O=C(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1
Show InChI InChI=1S/C18H15NO4S/c20-15(13-4-2-1-3-5-13)11-23-14-8-6-12(7-9-14)10-16-17(21)19-18(22)24-16/h1-9,16H,10-11H2,(H,19,21,22)
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n/an/a 1.17E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/a 1.81E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/a 2.20E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/a 2.23E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/a 2.30E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/a 2.60E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466689
PNG
(CHEMBL4284250)
Show SMILES CCc1ccc(nc1)[C@@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)/t16-,17?/m0/s1
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n/an/a 5.01E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466692
PNG
(CHEMBL4286980)
Show SMILES COc1cccc(c1)[C@@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H19NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23)/t16-,17?/m0/s1
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n/an/a 7.85E+4n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466687
PNG
(CHEMBL4291468)
Show SMILES COc1cccc(c1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
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n/an/an/an/a 961n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
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 98n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466688
PNG
(CHEMBL4276678)
Show SMILES COc1cccc(c1)[C@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H19NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23)/t16-,17?/m1/s1
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n/an/an/an/a 172n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor 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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n/an/an/an/a 8n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466689
PNG
(CHEMBL4284250)
Show SMILES CCc1ccc(nc1)[C@@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)/t16-,17?/m0/s1
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n/an/an/an/a 1.74E+3n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466690
PNG
(CHEMBL4293295)
Show SMILES CCc1ccc(nc1)[C@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)/t16-,17?/m1/s1
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n/an/an/an/a 271n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM228129
PNG
(US9562012, mitoglitazone)
Show SMILES CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
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n/an/an/an/a 657n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50466692
PNG
(CHEMBL4286980)
Show SMILES COc1cccc(c1)[C@@H](O)COc1ccc(CC2SC(=O)NC2=O)cc1 |r|
Show InChI InChI=1S/C19H19NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,16-17,21H,9,11H2,1H3,(H,20,22,23)/t16-,17?/m0/s1
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n/an/an/an/a 1.72E+3n/an/an/an/a



SPTanis PharmaChem Consulting LLC

Curated by ChEMBL


Assay Description
Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET ...


Bioorg Med Chem 26: 5870-5884 (2018)


Article DOI: 10.1016/j.bmc.2018.10.033
BindingDB Entry DOI: 10.7270/Q2XD14DJ
More data for this
Ligand-Target Pair