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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50002749   
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


(Homo sapiens (Human))
BDBM50462437
PNG
(CHEMBL4240338)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C30H29NO6/c1-34-26-11-6-21(7-12-26)19-36-28-15-10-24(18-31-25-5-3-4-23(16-25)30(32)33)29(17-28)37-20-22-8-13-27(35-2)14-9-22/h3-17,31H,18-20H2,1-2H3,(H,32,33)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50462440
PNG
(CHEMBL4240680)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)cc2)cc1
Show InChI InChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28)
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n/an/an/an/a 3.86E+4n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50013727
PNG
(CHEBI:79990 | CHEMBL410478 | GW409544)
Show SMILES C\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PPARalpha LBD


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50462438
PNG
(CHEMBL4237642)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36)
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n/an/an/an/a 5.60E+3n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50462439
PNG
(CHEMBL4237449)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)cc2)cc1
Show InChI InChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462437
PNG
(CHEMBL4240338)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C30H29NO6/c1-34-26-11-6-21(7-12-26)19-36-28-15-10-24(18-31-25-5-3-4-23(16-25)30(32)33)29(17-28)37-20-22-8-13-27(35-2)14-9-22/h3-17,31H,18-20H2,1-2H3,(H,32,33)
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n/an/an/an/a 5.10E+3n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462439
PNG
(CHEMBL4237449)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)cc2)cc1
Show InChI InChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
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n/an/an/an/a 5.60E+3n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50462437
PNG
(CHEMBL4240338)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C30H29NO6/c1-34-26-11-6-21(7-12-26)19-36-28-15-10-24(18-31-25-5-3-4-23(16-25)30(32)33)29(17-28)37-20-22-8-13-27(35-2)14-9-22/h3-17,31H,18-20H2,1-2H3,(H,32,33)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50127222
PNG
(CHEMBL38508 | GW-0742 | {4-[2-(3-Fluoro-4-trifluor...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/an/an/a 2n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50462439
PNG
(CHEMBL4237449)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(c3)C(O)=O)cc2)cc1
Show InChI InChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50462440
PNG
(CHEMBL4240680)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)cc2)cc1
Show InChI InChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28)
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n/an/an/an/a 1.83E+4n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50013727
PNG
(CHEBI:79990 | CHEMBL410478 | GW409544)
Show SMILES C\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
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n/an/an/an/a 0.280n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PPARgamma LBD


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462441
PNG
(CHEMBL1565327)
Show SMILES Cc1c(Cl)ccc2c(cc(nc12)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
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n/an/an/an/a 2.50E+4n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha (unknown origin) expressed in reporter combo cells after 36 hrs by dual luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462441
PNG
(CHEMBL1565327)
Show SMILES Cc1c(Cl)ccc2c(cc(nc12)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
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n/an/an/an/a 5.24E+4n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462440
PNG
(CHEMBL4240680)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)cc2)cc1
Show InChI InChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28)
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n/an/an/an/a 2.53E+4n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 12n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50462438
PNG
(CHEMBL4237642)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36)
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n/an/an/an/a 8.90E+3n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/an/an/a 83n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50462438
PNG
(CHEMBL4237642)
Show SMILES COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(O)=O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36)
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n/an/an/an/a 2.10E+3n/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 28: 2717-2722 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.010
BindingDB Entry DOI: 10.7270/Q24F1TCK
More data for this
Ligand-Target Pair