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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'eberhardt' and Initial = 'j'   
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))
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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420n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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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420n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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1.20E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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1.20E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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/a 1.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-NCoR1 peptide from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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/a 1.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-NCoR1 peptide from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/a 1.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-NCoR1 peptide from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/a 1.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-NCoR1 peptide from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 1.30E+3n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of chimeric Gal4 yeast DBD fused-PPARgamma LBD (unknown origin) expressed in HEK293T cells co-expressing PPRE after 18 hrs by lucifer...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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 260n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Activation of human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) assessed as increase in FITC-TR...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/a 708n/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human 6His-tagged PPARgamma LBD expressed in Escherichia coli BL21(DE3) using FITC-NTKNHPMLMNLLKDNPAQD peptide by isothermal titr...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 680n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of full length human PPARgamma2 expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 1.30E+3n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of chimeric Gal4 yeast DBD fused-PPARgamma LBD (unknown origin) expressed in HEK293T cells co-expressing PPRE after 18 hrs by lucifer...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 2.10E+3n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Activation of human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) assessed as increase in FITC-TR...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 2.10E+3n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Activation of human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) assessed as increase in FITC-TR...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/a 708n/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human 6His-tagged PPARgamma LBD expressed in Escherichia coli BL21(DE3) using FITC-NTKNHPMLMNLLKDNPAQD peptide by isothermal titr...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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 350n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of chimeric Gal4 yeast DBD fused-PPARgamma LBD (unknown origin) expressed in HEK293T cells co-expressing PPRE after 18 hrs by lucifer...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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/a 871n/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human 6His-tagged PPARgamma LBD expressed in Escherichia coli BL21(DE3) using FITC-NTKNHPMLMNLLKDNPAQD peptide by isothermal titr...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50530214
PNG
(CHEBI:82937 | Leriglitazone | Min-102)
Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
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n/an/an/an/a 680n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of full length human PPARgamma2 expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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 250n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of full length human PPARgamma2 expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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 260n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Activation of human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) assessed as increase in FITC-TR...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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 250n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of full length human PPARgamma2 expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
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/a 871n/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human 6His-tagged PPARgamma LBD expressed in Escherichia coli BL21(DE3) using FITC-NTKNHPMLMNLLKDNPAQD peptide by isothermal titr...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.89E+4n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD (118 to 427) by reverse isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
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 350n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Transactivation of chimeric Gal4 yeast DBD fused-PPARgamma LBD (unknown origin) expressed in HEK293T cells co-expressing PPRE after 18 hrs by lucifer...


J Med Chem 62: 2008-2023 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01573
BindingDB Entry DOI: 10.7270/Q2TH8R5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 330n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD canonical site (118 to 427) by direct isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 9.52E+3n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD low-affinity site (118 to 427) by direct isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
More data for this
Ligand-Target Pair