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PubMed code 15713415

Compile data set for download or QSAR
Found 13 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))
BDBM50161662
PNG
((S)-3-(4-{(Z)-2-[4-((R)-2-Carboxy-2-ethoxy-ethyl)-...)
Show SMILES CCO[C@H](Cc1ccc(O\C=C/Oc2ccc(C[C@H](OCC)C(O)=O)cc2)cc1)C(O)=O
Show InChI InChI=1S/C24H28O8/c1-3-29-21(23(25)26)15-17-5-9-19(10-6-17)31-13-14-32-20-11-7-18(8-12-20)16-22(24(27)28)30-4-2/h5-14,21-22H,3-4,15-16H2,1-2H3,(H,25,26)(H,27,28)/b14-13-/t21-,22+
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n/an/an/an/a 1.50E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161665
PNG
(5-[(3aS,4R,6S,6aS)-4-Hydroxy-6-((E)-(S)-4-hydroxy-...)
Show SMILES CCCCC[C@H](O)C\C=C\[C@@H]1C[C@@H](O)[C@H]2C\C(C[C@@H]12)=C\CCCC(O)=O
Show InChI InChI=1S/C22H36O4/c1-2-3-4-10-18(23)11-7-9-17-15-21(24)20-14-16(13-19(17)20)8-5-6-12-22(25)26/h7-9,17-21,23-24H,2-6,10-15H2,1H3,(H,25,26)/b9-7+,16-8+/t17-,18+,19+,20+,21-/m1/s1
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n/an/an/an/a 8.00E+3n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
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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n/an/an/an/a 1.30E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor alpha


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(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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n/an/an/an/a 4.10E+3n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor alpha


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161665
PNG
(5-[(3aS,4R,6S,6aS)-4-Hydroxy-6-((E)-(S)-4-hydroxy-...)
Show SMILES CCCCC[C@H](O)C\C=C\[C@@H]1C[C@@H](O)[C@H]2C\C(C[C@@H]12)=C\CCCC(O)=O
Show InChI InChI=1S/C22H36O4/c1-2-3-4-10-18(23)11-7-9-17-15-21(24)20-14-16(13-19(17)20)8-5-6-12-22(25)26/h7-9,17-21,23-24H,2-6,10-15H2,1H3,(H,25,26)/b9-7+,16-8+/t17-,18+,19+,20+,21-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor alpha


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50161665
PNG
(5-[(3aS,4R,6S,6aS)-4-Hydroxy-6-((E)-(S)-4-hydroxy-...)
Show SMILES CCCCC[C@H](O)C\C=C\[C@@H]1C[C@@H](O)[C@H]2C\C(C[C@@H]12)=C\CCCC(O)=O
Show InChI InChI=1S/C22H36O4/c1-2-3-4-10-18(23)11-7-9-17-15-21(24)20-14-16(13-19(17)20)8-5-6-12-22(25)26/h7-9,17-21,23-24H,2-6,10-15H2,1H3,(H,25,26)/b9-7+,16-8+/t17-,18+,19+,20+,21-/m1/s1
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n/an/an/an/a 1.90E+3n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor delta


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161660
PNG
((S)-3-(4-{4-[4-((S)-2-Carboxy-2-ethoxy-ethyl)-phen...)
Show SMILES CCO[C@@H](Cc1ccc(OCc2ccc(COc3ccc(C[C@H](OCC)C(O)=O)cc3)cc2)cc1)C(O)=O
Show InChI InChI=1S/C30H34O8/c1-3-35-27(29(31)32)17-21-9-13-25(14-10-21)37-19-23-5-7-24(8-6-23)20-38-26-15-11-22(12-16-26)18-28(30(33)34)36-4-2/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,31,32)(H,33,34)/t27-,28-/m0/s1
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n/an/an/an/a 1.40E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161664
PNG
((S)-2-Ethoxy-3-[4-((Z)-3-methyl-5-phenyl-pent-2-en...)
Show SMILES CCO[C@@H](Cc1ccc(OC\C=C(\C)C#Cc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C23H24O4/c1-3-26-22(23(24)25)17-20-11-13-21(14-12-20)27-16-15-18(2)9-10-19-7-5-4-6-8-19/h4-8,11-15,22H,3,16-17H2,1-2H3,(H,24,25)/b18-15-/t22-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161664
PNG
((S)-2-Ethoxy-3-[4-((Z)-3-methyl-5-phenyl-pent-2-en...)
Show SMILES CCO[C@@H](Cc1ccc(OC\C=C(\C)C#Cc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C23H24O4/c1-3-26-22(23(24)25)17-20-11-13-21(14-12-20)27-16-15-18(2)9-10-19-7-5-4-6-8-19/h4-8,11-15,22H,3,16-17H2,1-2H3,(H,24,25)/b18-15-/t22-/m0/s1
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n/an/an/an/a 300n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor alpha


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50161664
PNG
((S)-2-Ethoxy-3-[4-((Z)-3-methyl-5-phenyl-pent-2-en...)
Show SMILES CCO[C@@H](Cc1ccc(OC\C=C(\C)C#Cc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C23H24O4/c1-3-26-22(23(24)25)17-20-11-13-21(14-12-20)27-16-15-18(2)9-10-19-7-5-4-6-8-19/h4-8,11-15,22H,3,16-17H2,1-2H3,(H,24,25)/b18-15-/t22-/m0/s1
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n/an/an/an/a 1.10E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor delta


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(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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n/an/an/an/a 200n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50161660
PNG
((S)-3-(4-{4-[4-((S)-2-Carboxy-2-ethoxy-ethyl)-phen...)
Show SMILES CCO[C@@H](Cc1ccc(OCc2ccc(COc3ccc(C[C@H](OCC)C(O)=O)cc3)cc2)cc1)C(O)=O
Show InChI InChI=1S/C30H34O8/c1-3-35-27(29(31)32)17-21-9-13-25(14-10-21)37-19-23-5-7-24(8-6-23)20-38-26-15-11-22(12-16-26)18-28(30(33)34)36-4-2/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,31,32)(H,33,34)/t27-,28-/m0/s1
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n/an/an/an/a 1.50E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor alpha


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
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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n/an/an/an/a 2.90E+4n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Effective concentration for human peroxisome proliferator-activated receptor gamma


Bioorg Med Chem Lett 15: 1497-500 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.084
BindingDB Entry DOI: 10.7270/Q2NK3DK3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%