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Compile Data Set for Download or QSAR

Found 18 hits of ec50 for UniProtKB: P37231   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor alpha/delta/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 120n/an/an/an/a



Southwest University

Curated by ChEMBL


Assay Description
Activation of PPAR in human HepG2 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 20: 2119-30 (2012)


Article DOI: 10.1016/j.bmc.2012.01.028
BindingDB Entry DOI: 10.7270/Q26H4M86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha/delta/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 1.60E+3n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497669
PNG
(CHEMBL3353021)
Show SMILES [H][C@@]12O[C@@]11C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)C(CC[C@]3([H])[C@H](C)\C=C\[C@H](C)C(C)C)=C1[C@@H]2OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |r,c:33|
Show InChI InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3/b13-12-,16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
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n/an/an/an/a 6.40E+3n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497670
PNG
(CHEMBL3353020)
Show SMILES [H][C@@]12O[C@@]11C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)C(CC[C@]3([H])[C@H](C)\C=C\[C@H](C)C(C)C)=C1[C@@H]2OC(=O)CCCCCCC\C=C/CCCCCCCC |r,c:33|
Show InChI InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
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n/an/an/an/a 8.20E+3n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50484850
PNG
(CHEMBL1956035)
Show SMILES COc1ccc2cc(CCC(=O)CC(Nc3ccc(cc3)S(N)(=O)=O)c3ccc(O)cc3)ccc2c1
Show InChI InChI=1S/C28H28N2O5S/c1-35-26-13-7-21-16-19(2-4-22(21)17-26)3-10-25(32)18-28(20-5-11-24(31)12-6-20)30-23-8-14-27(15-9-23)36(29,33)34/h2,4-9,11-17,28,30-31H,3,10,18H2,1H3,(H2,29,33,34)
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n/an/an/an/a 1.10E+4n/an/an/an/a



Southwest University

Curated by ChEMBL


Assay Description
Activation of PPAR in human HepG2 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 20: 2119-30 (2012)


Article DOI: 10.1016/j.bmc.2012.01.028
BindingDB Entry DOI: 10.7270/Q26H4M86
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50137094
PNG
(CHEMBL3754654)
Show SMILES C[C@H](O)[C@@H](O)\C=C\C=C\CC\C=C\C(=O)NCC(C)(C)O |r|
Show InChI InChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1
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n/an/an/an/a 1.20E+4n/an/an/an/a



Northwest A&F University

Curated by ChEMBL


Assay Description
Activation of PPAR (unknown origin) transactivation expressed in human HepG2 cells assessed as increase in transcriptional activity after 20 hrs by P...


Bioorg Med Chem Lett 26: 338-42 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.015
BindingDB Entry DOI: 10.7270/Q2QF8VQD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50484848
PNG
(CHEMBL1956027)
Show SMILES COc1ccc2cc(CCC(=O)CC(Nc3ccc(cc3)S(N)(=O)=O)c3ccc(Cl)cc3)ccc2c1
Show InChI InChI=1S/C28H27ClN2O4S/c1-35-26-13-7-21-16-19(2-4-22(21)17-26)3-12-25(32)18-28(20-5-8-23(29)9-6-20)31-24-10-14-27(15-11-24)36(30,33)34/h2,4-11,13-17,28,31H,3,12,18H2,1H3,(H2,30,33,34)
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n/an/an/an/a 1.28E+4n/an/an/an/a



Southwest University

Curated by ChEMBL


Assay Description
Activation of PPAR in human HepG2 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 20: 2119-30 (2012)


Article DOI: 10.1016/j.bmc.2012.01.028
BindingDB Entry DOI: 10.7270/Q26H4M86
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50484849
PNG
(CHEMBL1956029)
Show SMILES COc1ccc2cc(CCC(=O)CC(Nc3ccc(cc3)S(N)(=O)=O)c3ccc(Br)cc3)ccc2c1
Show InChI InChI=1S/C28H27BrN2O4S/c1-35-26-13-7-21-16-19(2-4-22(21)17-26)3-12-25(32)18-28(20-5-8-23(29)9-6-20)31-24-10-14-27(15-11-24)36(30,33)34/h2,4-11,13-17,28,31H,3,12,18H2,1H3,(H2,30,33,34)
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n/an/an/an/a 1.44E+4n/an/an/an/a



Southwest University

Curated by ChEMBL


Assay Description
Activation of PPAR in human HepG2 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 20: 2119-30 (2012)


Article DOI: 10.1016/j.bmc.2012.01.028
BindingDB Entry DOI: 10.7270/Q26H4M86
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497663
PNG
(CHEMBL3353023)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h12-13,15-16,24-25,32,34-37,39-42,47,49H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1
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n/an/an/an/a 1.87E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50137095
PNG
(CHEMBL2335716)
Show SMILES CC(=O)\C=C\C=C\C(O)CC\C=C\C(=O)NCC(C)(C)O
Show InChI InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+
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n/an/an/an/a 1.91E+4n/an/an/an/a



Northwest A&F University

Curated by ChEMBL


Assay Description
Activation of PPAR (unknown origin) transactivation expressed in human HepG2 cells assessed as increase in transcriptional activity after 20 hrs by P...


Bioorg Med Chem Lett 26: 338-42 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.015
BindingDB Entry DOI: 10.7270/Q2QF8VQD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497664
PNG
(CHEMBL3353024)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1
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n/an/an/an/a 2.06E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497672
PNG
(CHEMBL3353025)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H76O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)51-37-28-29-44(7)45(49)31-30-43(6)38(36(5)25-24-35(4)34(2)3)26-27-39(43)40(45)32-41(47)46(44,50)33-37/h12-13,15-16,24-25,32,34-39,41,47,49-50H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,38+,39-,41-,43+,44+,45+,46-/m0/s1
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n/an/an/an/a 2.23E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497667
PNG
(CHEMBL3353026)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497671
PNG
(CHEBI:64976 | CHEMBL3353029)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6,8|
Show InChI InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497673
PNG
(CHEMBL3353028)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h12-13,15-16,24-25,32,34-37,39-42,47,49H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497666
PNG
(CHEMBL3353027)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/b16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497665
PNG
(CHEMBL3353030)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6,8|
Show InChI InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h24-27,35-37,39,41-43H,8-23,28-34H2,1-7H3/b25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha/delta/gamma


(Homo sapiens (Human))
BDBM50497668
PNG
(CHEMBL3353022)
Show SMILES [H][C@@]1(CC[C@@]2([H])C3=C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C |r,t:6|
Show InChI InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



Yeungnam University

Curated by ChEMBL


Assay Description
Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-luciferase assay


J Nat Prod 77: 2611-8 (2014)


Article DOI: 10.1021/np500234f
BindingDB Entry DOI: 10.7270/Q25Q503N
More data for this
Ligand-Target Pair