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Compile Data Set for Download or QSAR

Found 10 hits of ki for drug = Actoplus Met Xr   
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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62n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma (unknown origin) by TR-FRET assay


J Nat Prod 82: 259-264 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00635
BindingDB Entry DOI: 10.7270/Q26113MH
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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96n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01874
BindingDB Entry DOI: 10.7270/Q2VX0M6T
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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300n/an/an/an/an/an/an/an/a


TBA



Citation and Details
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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300n/an/an/an/an/an/an/an/a


TBA



Citation and Details
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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340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PPARgamma (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2019.05.028
BindingDB Entry DOI: 10.7270/Q2930XSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDGSH iron-sulfur domain-containing protein 1


(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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370n/an/an/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
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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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))
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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600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00791
BindingDB Entry DOI: 10.7270/Q2G44VDK
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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1.23E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)


Bioorg Med Chem Lett 9: 3329-34 (2000)


BindingDB Entry DOI: 10.7270/Q2FN15FG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)