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PubMed code 21128600

Compile data set for download or QSAR
Found 16 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 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 Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
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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n/an/an/an/a 870n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50176609
PNG
((R)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)m...)
Show SMILES CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(c(F)c2)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)15(9-12)11-26-19(27)14-5-6-16(17(22)10-14)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50176609
PNG
((R)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)m...)
Show SMILES CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(c(F)c2)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)15(9-12)11-26-19(27)14-5-6-16(17(22)10-14)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m1/s1
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n/an/an/an/a 840n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50214209
PNG
((R)-2-(4-butoxy-3-((2-fluoro-4-(trifluoromethyl)be...)
Show SMILES CCCCOc1ccc(C[C@@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1
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n/an/an/an/a 620n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
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 Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
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 Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
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 Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50176605
PNG
((S)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)m...)
Show SMILES CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(c(F)c2)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)15(9-12)11-26-19(27)14-5-6-16(17(22)10-14)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50214207
PNG
((2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl...)
Show SMILES CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1
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n/an/an/an/a 250n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50214209
PNG
((R)-2-(4-butoxy-3-((2-fluoro-4-(trifluoromethyl)be...)
Show SMILES CCCCOc1ccc(C[C@@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1
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n/an/an/an/a 8.5n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 43n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50214207
PNG
((2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl...)
Show SMILES CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1
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n/an/an/an/a 0.720n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50176605
PNG
((S)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)m...)
Show SMILES CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(c(F)c2)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)15(9-12)11-26-19(27)14-5-6-16(17(22)10-14)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
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PubMed
n/an/an/an/a 23n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay

J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%