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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50006448   
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


(Mus musculus)
BDBM50049239
PNG
(5-[1-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]...)
Show SMILES CN(CCOc1ccc(C=C2SC(O)=NC2=O)cc1)c1nc2ccccc2o1 |w:9.8,c:13|
Show InChI InChI=1S/C20H17N3O4S/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,12H,10-11H2,1H3,(H,22,24,25)
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n/an/an/an/a 140n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049240
PNG
((+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)m...)
Show SMILES CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)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/h3-8,12,22H,2,9-11H2,1H3,(H,21,23)
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n/an/an/an/a 690n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM50049241
PNG
(4-[4-(4-Chloro-phenoxy)-phenyl]-4-oxo-butyric acid...)
Show SMILES OC(=O)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4/c17-12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15(18)9-10-16(19)20/h1-8H,9-10H2,(H,19,20)
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n/an/an/an/a 8.00E+4n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activaion of peroxisome proliferator activated alpha-receptor (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049242
PNG
(5-[1-{4-[2-(Methyl-pyridin-2-yl-amino)-ethoxy]-phe...)
Show SMILES CN(CCOc1ccc(C=C2SC(O)=NC2=O)cc1)c1ccccn1 |w:9.8,c:13|
Show InChI InChI=1S/C18H17N3O3S/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/h2-9,12H,10-11H2,1H3,(H,20,22,23)
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n/an/an/an/a 190n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM28699
PNG
(2-(4-chlorophenoxy)-2-methylpropanoic acid | CHEMB...)
Show SMILES CC(C)(Oc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
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n/an/an/an/a 6.00E+5n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049243
PNG
(5-[4-(1-Methyl-cyclohexylmethoxy)-benzyl]-thiazoli...)
Show SMILES CC1(COc2ccc(Cc3sc(=O)[nH]c3O)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/h5-8,20H,2-4,9-12H2,1H3,(H,19,21)
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n/an/an/an/a 3.00E+3n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049241
PNG
(4-[4-(4-Chloro-phenoxy)-phenyl]-4-oxo-butyric acid...)
Show SMILES OC(=O)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4/c17-12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15(18)9-10-16(19)20/h1-8H,9-10H2,(H,19,20)
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n/an/an/an/a 1.10E+5n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049246
PNG
(5-((R)-2-Benzyl-chroman-6-ylmethyl)-thiazolidine-2...)
Show SMILES Oc1[nH]c(=O)sc1Cc1ccc2O[C@@H](Cc3ccccc3)CCc2c1
Show InChI InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,22H,7-8,11-12H2,(H,21,23)/t16-/m1/s1
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n/an/an/an/a 1.30E+4n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM28699
PNG
(2-(4-chlorophenoxy)-2-methylpropanoic acid | CHEMB...)
Show SMILES CC(C)(Oc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
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n/an/an/an/a 5.10E+4n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activaion of peroxisome proliferator activated alpha-receptor (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049245
PNG
(5-{4-[3-(Benzooxazol-2-yl-methyl-amino)-propoxy]-b...)
Show SMILES CN(CCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H21N3O4S/c1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h2-3,5-10,25H,4,11-13H2,1H3,(H,23,26)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 60n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049247
PNG
(5-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-ph...)
Show SMILES CN(CCOc1ccc(cc1)-c1sc(=O)[nH]c1O)c1nc2ccccc2o1
Show InChI InChI=1S/C19H17N3O4S/c1-22(18-20-14-4-2-3-5-15(14)26-18)10-11-25-13-8-6-12(7-9-13)16-17(23)21-19(24)27-16/h2-9,23H,10-11H2,1H3,(H,21,24)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Mus musculus)
BDBM50049244
PNG
(5-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-be...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C20H19N3O4S/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,24H,10-12H2,1H3,(H,22,25)
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n/an/an/an/a 13n/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells


J Med Chem 39: 665-8 (1996)


Article DOI: 10.1021/jm950395a
BindingDB Entry DOI: 10.7270/Q2H9949G
More data for this
Ligand-Target Pair