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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Peroxisome proliferator-activated receptor alpha' and Ligand = 'BDBM50150998'   
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))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 188n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor


Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Binding affinity at human PPARalpha by fluorescence polarization


Bioorg Med Chem Lett 18: 3545-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.014
BindingDB Entry DOI: 10.7270/Q2RX9D04
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 250n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Peroxisome proliferator activated receptor alpha


J Med Chem 48: 2248-50 (2005)


Article DOI: 10.1021/jm0496436
BindingDB Entry DOI: 10.7270/Q2SX6CRR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 4.11E+3n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2008.08.020
BindingDB Entry DOI: 10.7270/Q25B029G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 1.41E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 19: 1451-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.030
BindingDB Entry DOI: 10.7270/Q2MC8ZW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 595n/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay


Eur J Med Chem 137: 310-326 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.006
BindingDB Entry DOI: 10.7270/Q2KS6V2B
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 1.41E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development (R&D)

Curated by ChEMBL


Assay Description
Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 25: 1196-205 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.066
BindingDB Entry DOI: 10.7270/Q20866ZP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 150n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells


Bioorg Med Chem Lett 18: 6471-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.062
BindingDB Entry DOI: 10.7270/Q2BK1D9Z
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 35n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR alpha in human HEK cells by transactivation assay


Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 240n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effective concentration against human peroxisome proliferator activated receptor alpha in Gal4 transactivation assay


J Med Chem 47: 4118-27 (2004)


Article DOI: 10.1021/jm030631e
BindingDB Entry DOI: 10.7270/Q2DR2TZ5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 300n/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.09.092
BindingDB Entry DOI: 10.7270/Q2HM59M5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 320n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against human Peroxisome proliferator activated receptor alpha


J Med Chem 48: 2248-50 (2005)


Article DOI: 10.1021/jm0496436
BindingDB Entry DOI: 10.7270/Q2SX6CRR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/an/an/a 40n/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay


Bioorg Med Chem Lett 18: 3545-50 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.014
BindingDB Entry DOI: 10.7270/Q2RX9D04
More data for this
Ligand-Target Pair