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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'barrachina' and Initial = 'i'   
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))
BDBM50510090
PNG
(CHEMBL4535730)
Show SMILES COc1cc(C)c2O[C@](C)(CC\C=C(/C)CC\C=C(/C)C(O)=O)CCc2c1 |r|
Show InChI InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,24,25)/b16-9+,17-10+/t23-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
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 3.00E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50510090
PNG
(CHEMBL4535730)
Show SMILES COc1cc(C)c2O[C@](C)(CC\C=C(/C)CC\C=C(/C)C(O)=O)CCc2c1 |r|
Show InChI InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,24,25)/b16-9+,17-10+/t23-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50510091
PNG
(CHEMBL4519542)
Show SMILES CCCOc1cc(C)c2O[C@](C)(CC\C=C(/C)CC\C=C(/C)C(O)=O)CCc2c1 |r|
Show InChI InChI=1S/C25H36O4/c1-6-15-28-22-16-20(4)23-21(17-22)12-14-25(5,29-23)13-8-10-18(2)9-7-11-19(3)24(26)27/h10-11,16-17H,6-9,12-15H2,1-5H3,(H,26,27)/b18-10+,19-11+/t25-/m1/s1
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n/an/an/an/a 1.69E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50510092
PNG
(CHEMBL4593987)
Show SMILES C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|
Show InChI InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9+/t22-/m1/s1
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n/an/an/an/a 84n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50510092
PNG
(CHEMBL4593987)
Show SMILES C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|
Show InChI InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9+/t22-/m1/s1
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n/an/an/an/a 184n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50510091
PNG
(CHEMBL4519542)
Show SMILES CCCOc1cc(C)c2O[C@](C)(CC\C=C(/C)CC\C=C(/C)C(O)=O)CCc2c1 |r|
Show InChI InChI=1S/C25H36O4/c1-6-15-28-22-16-20(4)23-21(17-22)12-14-25(5,29-23)13-8-10-18(2)9-7-11-19(3)24(26)27/h10-11,16-17H,6-9,12-15H2,1-5H3,(H,26,27)/b18-10+,19-11+/t25-/m1/s1
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antibodypedia
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50510093
PNG
(CHEMBL4466552)
Show SMILES COC(=O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC |r|
Show InChI InChI=1S/C28H38O8/c1-18(10-8-12-19(2)25(29)35-24(26(30)33-6)27(31)34-7)11-9-14-28(4)15-13-21-17-22(32-5)16-20(3)23(21)36-28/h11-12,16-17,24H,8-10,13-15H2,1-7H3/b18-11+,19-12+/t28-/m1/s1
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n/an/an/an/a 1.62E+3n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50510094
PNG
(CHEMBL4460072)
Show SMILES CCCOC(=O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|
Show InChI InChI=1S/C25H36O4/c1-6-15-28-24(27)19(3)11-7-9-18(2)10-8-13-25(5)14-12-21-17-22(26)16-20(4)23(21)29-25/h10-11,16-17,26H,6-9,12-15H2,1-5H3/b18-10+,19-11+/t25-/m1/s1
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n/an/an/an/a 991n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
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 4n/an/an/an/a



University of Valencia

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by lucifer...


J Nat Prod 82: 1802-1812 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00003
BindingDB Entry DOI: 10.7270/Q2ZW1Q7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)