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PubMed code 23022278

Compile data set for download or QSAR
Found 14 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 gamma


(Homo sapiens (Human))		BDBM50394201
PNG
(CHEMBL2158012)
Show SMILES CCCOc1ccc(C[C@@H](CCc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:40:35:42:41.39.38,40:39:42:36.34.35,THB:41:33:36:40.39.38,41:39:36:42.33.34|
Show InChI InChI=1S/C38H45NO4/c1-2-16-43-35-15-9-27(20-32(37(41)42)10-8-26-6-4-3-5-7-26)21-33(35)25-39-36(40)31-11-13-34(14-12-31)38-22-28-17-29(23-38)19-30(18-28)24-38/h3-7,9,11-15,21,28-30,32H,2,8,10,16-20,22-25H2,1H3,(H,39,40)(H,41,42)/t28?,29?,30?,32-,38?/m1/s1
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n/an/an/an/a 34n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50394203
PNG
(CHEMBL2158960)
Show SMILES CCCOc1ccc(C[C@@H](CC2CCCCC2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:39:34:41:40.38.37,39:38:41:35.33.34,THB:40:32:35:39.38.37,40:38:35:41.32.33|
Show InChI InChI=1S/C37H49NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h8-13,20,25,27-29,31H,2-7,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50335273
PNG
((R)-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-...)
Show SMILES CCCOc1ccc(C[C@@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m1/s1
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n/an/an/an/a 500n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50394202
PNG
(CHEMBL2158961)
Show SMILES CCCOc1ccc(C[C@H](CC2CCCCC2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:39:34:41:40.38.37,39:38:41:35.33.34,THB:40:32:35:39.38.37,40:38:35:41.32.33|
Show InChI InChI=1S/C37H49NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h8-13,20,25,27-29,31H,2-7,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m0/s1
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n/an/an/an/a 22n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50394200
PNG
(CHEMBL2158959)
Show SMILES CCCOc1ccc(C[C@H](CCc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:40:35:42:41.39.38,40:39:42:36.34.35,THB:41:33:36:40.39.38,41:39:36:42.33.34|
Show InChI InChI=1S/C38H45NO4/c1-2-16-43-35-15-9-27(20-32(37(41)42)10-8-26-6-4-3-5-7-26)21-33(35)25-39-36(40)31-11-13-34(14-12-31)38-22-28-17-29(23-38)19-30(18-28)24-38/h3-7,9,11-15,21,28-30,32H,2,8,10,16-20,22-25H2,1H3,(H,39,40)(H,41,42)/t28?,29?,30?,32-,38?/m0/s1
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n/an/an/an/a 770n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50231507
PNG
((2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3...)
Show SMILES CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27,24:27:30:34.33.32|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
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n/an/an/an/a 54n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50335271
PNG
((S)-2-Benzyl-3-(3-(((4-adamantan-1-yl)benzamido)-m...)
Show SMILES CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:29:32:35.34.39:37,THB:33:34:37:41.32.40,33:32:35.34.39:37,40:32:35:39.38.37,40:38:35:41.33.32,29:32:35:39.38.37|
Show InChI InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m0/s1
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n/an/an/an/a 22n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50394200
PNG
(CHEMBL2158959)
Show SMILES CCCOc1ccc(C[C@H](CCc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:40:35:42:41.39.38,40:39:42:36.34.35,THB:41:33:36:40.39.38,41:39:36:42.33.34|
Show InChI InChI=1S/C38H45NO4/c1-2-16-43-35-15-9-27(20-32(37(41)42)10-8-26-6-4-3-5-7-26)21-33(35)25-39-36(40)31-11-13-34(14-12-31)38-22-28-17-29(23-38)19-30(18-28)24-38/h3-7,9,11-15,21,28-30,32H,2,8,10,16-20,22-25H2,1H3,(H,39,40)(H,41,42)/t28?,29?,30?,32-,38?/m0/s1
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n/an/an/an/a 9.20n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50335272
PNG
((R)-2-Benzyl-3-(3-(((4-adamantan-1-yl)benzamido)-m...)
Show SMILES CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:29:32:35.34.39:37,THB:33:34:37:41.32.40,33:32:35.34.39:37,40:32:35:39.38.37,40:38:35:41.33.32,29:32:35:39.38.37|
Show InChI InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m1/s1
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n/an/an/an/a 3.60n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50394201
PNG
(CHEMBL2158012)
Show SMILES CCCOc1ccc(C[C@@H](CCc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:40:35:42:41.39.38,40:39:42:36.34.35,THB:41:33:36:40.39.38,41:39:36:42.33.34|
Show InChI InChI=1S/C38H45NO4/c1-2-16-43-35-15-9-27(20-32(37(41)42)10-8-26-6-4-3-5-7-26)21-33(35)25-39-36(40)31-11-13-34(14-12-31)38-22-28-17-29(23-38)19-30(18-28)24-38/h3-7,9,11-15,21,28-30,32H,2,8,10,16-20,22-25H2,1H3,(H,39,40)(H,41,42)/t28?,29?,30?,32-,38?/m1/s1
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n/an/an/an/a 1.76E+3n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50335273
PNG
((R)-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-...)
Show SMILES CCCOc1ccc(C[C@@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m1/s1
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n/an/an/an/a 83n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50231507
PNG
((2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3...)
Show SMILES CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27,24:27:30:34.33.32|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
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n/an/an/an/a 130n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARdelta expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50231507
PNG
((2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3...)
Show SMILES CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27,24:27:30:34.33.32|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
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n/an/an/an/a 41n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50335273
PNG
((R)-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-...)
Show SMILES CCCOc1ccc(C[C@@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:24:27:30.29.34:32,THB:28:29:32:36.27.35,28:27:30.29.34:32,35:27:30:34.33.32,35:33:30:36.28.27|
Show InChI InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m1/s1
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Article
PubMed
n/an/an/an/a 870n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of human PPARdelta expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay

Bioorg Med Chem 20: 6375-83 (2012)


Article DOI: 10.1016/j.bmc.2012.08.061
BindingDB Entry DOI: 10.7270/Q2F190VM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%