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PDB code 1I7I

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 10 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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18n/an/an/an/an/an/an/an/a



SPOT-EA3857

Curated by ChEMBL


Assay Description
Displacement of [3H]Rosiglitazone from human PPARgamma


Bioorg Med Chem Lett 18: 1617-22 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma

  (276/281 = 98%)
(Mus musculus)
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity for murine peroxisome proliferator activated receptor gamma


J Med Chem 47: 4118-27 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/a 350n/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Receptor binding affinity of the compound to human Peroxisome proliferator activated receptor gamma against [3H]-ragalitazar radioligand


J Med Chem 46: 1306-17 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 704n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in african green monkey CV-1 cotransfected with GAL4 by by dual-glo luciferase reporter gene assay


Bioorg Med Chem Lett 18: 4993-6 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 13n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...


Bioorg Med Chem Lett 18: 5586-90 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 704n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transacti...


J Med Chem 51: 6318-33 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 1.30E+3n/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay


Bioorg Med Chem Lett 22: 7075-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 1.30E+3n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Agonistic activity of the compound for human Peroxisome proliferator activated receptor gamma


J Med Chem 46: 1306-17 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (281/281 = 100%)
(Homo sapiens (human))
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 3.53E+3n/an/an/an/a



LG Life Sciences



Assay Description
The HepG2 cells were co-transfected with DNA construct containing PPAR-Gal4 chimeric receptor and Gal4-luciferase reporter. EC50 is the concentration...


Bioorg Med Chem Lett 17: 937-41 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma

  (276/281 = 98%)
(Mus musculus)
BDBM28798
PNG
((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r|
Show InChI InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/s2
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n/an/an/an/a 250n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effective concentration against murine peroxisome proliferator activated receptor gamma in Gal4 transactivation assay


J Med Chem 47: 4118-27 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output