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PubMed code 12951090

Compile data set for download or QSAR
Found 57 hits of Enzyme Inhibition Constant Data   
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 alpha


(Homo sapiens (Human))		BDBM50132563
PNG
((S)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxaz...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1O[C@H](C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132574
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
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 14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		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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 14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132567
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
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 15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132564
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)
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 18n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132561
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(OCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
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 19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132564
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)
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 23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132565
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(CCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)
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 28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132576
PNG
(4-(Carboxy-phenyl-methoxy)-3-methyl-5-propyl-benzo...)
Show SMILES CCCc1cc(cc(C)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C20H22O5/c1-4-8-15-12-16(20(23)24-3)11-13(2)17(15)25-18(19(21)22)14-9-6-5-7-10-14/h5-7,9-12,18H,4,8H2,1-3H3,(H,21,22)
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 28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132574
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
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 36n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132568
PNG
((3-Hydroxy-4-propionyl-2,6-dipropyl-phenoxy)-pheny...)
Show SMILES CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)
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 37n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132568
PNG
((3-Hydroxy-4-propionyl-2,6-dipropyl-phenoxy)-pheny...)
Show SMILES CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)
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 37n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132567
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
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 37n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132574
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
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 38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132571
PNG
((5-Chloro-3-ethyl-7-propyl-benzo[d]isoxazol-6-ylox...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)c(Cl)cc2c(CC)noc12
Show InChI InChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24)
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 38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132561
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(OCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
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 47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132575
PNG
(4-(Carboxy-phenyl-methoxy)-3-chloro-5-propyl-benzo...)
Show SMILES CCCc1cc(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C19H19ClO5/c1-3-7-13-10-14(19(23)24-2)11-15(20)16(13)25-17(18(21)22)12-8-5-4-6-9-12/h4-6,8-11,17H,3,7H2,1-2H3,(H,21,22)
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 57n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132570
PNG
((3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-ph...)
Show SMILES CCCc1cc2c(CC)noc2c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H27NO4/c1-4-10-16-14-18-19(6-3)24-28-22(18)17(11-5-2)20(16)27-21(23(25)26)15-12-8-7-9-13-15/h7-9,12-14,21H,4-6,10-11H2,1-3H3,(H,25,26)
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 61n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132572
PNG
(4-(Carboxy-phenyl-methoxy)-3,5-dipropyl-benzoic ac...)
Show SMILES CCCc1cc(cc(CCC)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)
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 63n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132561
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(OCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
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 64n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132565
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(CCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)
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 65n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132564
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)
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 79n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132570
PNG
((3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-ph...)
Show SMILES CCCc1cc2c(CC)noc2c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H27NO4/c1-4-10-16-14-18-19(6-3)24-28-22(18)17(11-5-2)20(16)27-21(23(25)26)15-12-8-7-9-13-15/h7-9,12-14,21H,4-6,10-11H2,1-3H3,(H,25,26)
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 80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132574
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
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 87n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132578
PNG
(CHEMBL109161 | Phenyl-(7-propyl-3-trifluoromethyl-...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)
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 98n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)		BDBM24566
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
Show InChI InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (murinePPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132564
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)
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 104n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132566
PNG
((4-Chloro-phenyl)-(5,7-dipropyl-3-trifluoromethyl-...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4/c1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12/h7-11,18H,3-6H2,1-2H3,(H,28,29)
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 105n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132566
PNG
((4-Chloro-phenyl)-(5,7-dipropyl-3-trifluoromethyl-...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4/c1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12/h7-11,18H,3-6H2,1-2H3,(H,28,29)
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 105n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132566
PNG
((4-Chloro-phenyl)-(5,7-dipropyl-3-trifluoromethyl-...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4/c1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12/h7-11,18H,3-6H2,1-2H3,(H,28,29)
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 110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132565
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(CCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)
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 110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		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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 136n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132571
PNG
((5-Chloro-3-ethyl-7-propyl-benzo[d]isoxazol-6-ylox...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)c(Cl)cc2c(CC)noc12
Show InChI InChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24)
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 162n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132566
PNG
((4-Chloro-phenyl)-(5,7-dipropyl-3-trifluoromethyl-...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4/c1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12/h7-11,18H,3-6H2,1-2H3,(H,28,29)
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 175n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132563
PNG
((S)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxaz...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1O[C@H](C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1
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 194n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132565
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(CCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C29H29F3N2O4/c1-3-7-20-17-23-26(38-34-27(23)29(30,31)32)22(8-4-2)24(20)37-25(28(35)36)19-13-10-18(11-14-19)12-15-21-9-5-6-16-33-21/h5-6,9-11,13-14,16-17,25H,3-4,7-8,12,15H2,1-2H3,(H,35,36)
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 197n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132573
PNG
(4-(Carboxy-phenyl-methoxy)-3,5-dimethyl-benzoic ac...)
Show SMILES COC(=O)c1cc(C)c(OC(C(O)=O)c2ccccc2)c(C)c1
Show InChI InChI=1S/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)
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 225n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132561
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(OCc2ccccn2)cc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
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 268n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132569
PNG
((6-Chloro-3-hydroxy-4-propionyl-2-propyl-phenoxy)-...)
Show SMILES CCCc1c(O)c(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)CC
Show InChI InChI=1S/C20H21ClO5/c1-3-8-13-17(23)14(16(22)4-2)11-15(21)19(13)26-18(20(24)25)12-9-6-5-7-10-12/h5-7,9-11,18,23H,3-4,8H2,1-2H3,(H,24,25)
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 293n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132567
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
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 365n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132570
PNG
((3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-ph...)
Show SMILES CCCc1cc2c(CC)noc2c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H27NO4/c1-4-10-16-14-18-19(6-3)24-28-22(18)17(11-5-2)20(16)27-21(23(25)26)15-12-8-7-9-13-15/h7-9,12-14,21H,4-6,10-11H2,1-3H3,(H,25,26)
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 560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132563
PNG
((S)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxaz...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1O[C@H](C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1
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 618n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132569
PNG
((6-Chloro-3-hydroxy-4-propionyl-2-propyl-phenoxy)-...)
Show SMILES CCCc1c(O)c(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)CC
Show InChI InChI=1S/C20H21ClO5/c1-3-8-13-17(23)14(16(22)4-2)11-15(21)19(13)26-18(20(24)25)12-9-6-5-7-10-12/h5-7,9-11,18,23H,3-4,8H2,1-2H3,(H,24,25)
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 804n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132578
PNG
(CHEMBL109161 | Phenyl-(7-propyl-3-trifluoromethyl-...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)
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 836n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132567
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
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 956n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132569
PNG
((6-Chloro-3-hydroxy-4-propionyl-2-propyl-phenoxy)-...)
Show SMILES CCCc1c(O)c(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)CC
Show InChI InChI=1S/C20H21ClO5/c1-3-8-13-17(23)14(16(22)4-2)11-15(21)19(13)26-18(20(24)25)12-9-6-5-7-10-12/h5-7,9-11,18,23H,3-4,8H2,1-2H3,(H,24,25)
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 985n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132568
PNG
((3-Hydroxy-4-propionyl-2,6-dipropyl-phenoxy)-pheny...)
Show SMILES CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)
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 1.09E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132572
PNG
(4-(Carboxy-phenyl-methoxy)-3,5-dipropyl-benzoic ac...)
Show SMILES CCCc1cc(cc(CCC)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)
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 1.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132571
PNG
((5-Chloro-3-ethyl-7-propyl-benzo[d]isoxazol-6-ylox...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)c(Cl)cc2c(CC)noc12
Show InChI InChI=1S/C20H20ClNO4/c1-3-8-13-18-14(16(4-2)22-26-18)11-15(21)19(13)25-17(20(23)24)12-9-6-5-7-10-12/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,23,24)
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 1.12E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132570
PNG
((3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-ph...)
Show SMILES CCCc1cc2c(CC)noc2c(CCC)c1OC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C23H27NO4/c1-4-10-16-14-18-19(6-3)24-28-22(18)17(11-5-2)20(16)27-21(23(25)26)15-12-8-7-9-13-15/h7-9,12-14,21H,4-6,10-11H2,1-3H3,(H,25,26)
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 2.68E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132577
PNG
((R)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxaz...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1O[C@@H](C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m1/s1
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 3.15E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132569
PNG
((6-Chloro-3-hydroxy-4-propionyl-2-propyl-phenoxy)-...)
Show SMILES CCCc1c(O)c(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)CC
Show InChI InChI=1S/C20H21ClO5/c1-3-8-13-17(23)14(16(22)4-2)11-15(21)19(13)26-18(20(24)25)12-9-6-5-7-10-12/h5-7,9-11,18,23H,3-4,8H2,1-2H3,(H,24,25)
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 3.76E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132578
PNG
(CHEMBL109161 | Phenyl-(7-propyl-3-trifluoromethyl-...)
Show SMILES CCCc1c(OC(C(O)=O)c2ccccc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)
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 4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132576
PNG
(4-(Carboxy-phenyl-methoxy)-3-methyl-5-propyl-benzo...)
Show SMILES CCCc1cc(cc(C)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C20H22O5/c1-4-8-15-12-16(20(23)24-3)11-13(2)17(15)25-18(19(21)22)14-9-6-5-7-10-14/h5-7,9-12,18H,4,8H2,1-3H3,(H,21,22)
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 5.94E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132575
PNG
(4-(Carboxy-phenyl-methoxy)-3-chloro-5-propyl-benzo...)
Show SMILES CCCc1cc(cc(Cl)c1OC(C(O)=O)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C19H19ClO5/c1-3-7-13-10-14(19(23)24-2)11-15(20)16(13)25-17(18(21)22)12-8-5-4-6-9-12/h4-6,8-11,17H,3,7H2,1-2H3,(H,21,22)
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 8.53E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50132573
PNG
(4-(Carboxy-phenyl-methoxy)-3,5-dimethyl-benzoic ac...)
Show SMILES COC(=O)c1cc(C)c(OC(C(O)=O)c2ccccc2)c(C)c1
Show InChI InChI=1S/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM28700
PNG
(2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropionic a...)
Show SMILES CC(C)(Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
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PubMed
 3.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%