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13 molecules are shown

Wt: 487.9
BDBM50126018
Wt: 450.4
BDBM50184253
Wt: 464.4
BDBM50184258
Wt: 484.8
BDBM50184259
Wt: 484.8
BDBM50184260
Wt: 437.4
BDBM50184261
Wt: 471.8
BDBM50184263
Wt: 464.4
BDBM50184266
Wt: 464.4
BDBM50184267
Wt: 392.4
BDBM50184269
Wt: 452.4
BDBM50184270
Wt: 435.4
BDBM50184271
Wt: 436.4
BDBM50184274

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 111 hits for monomerid = 50126018,50184253,50184258,50184259,50184260,50184261,50184263,50184266,50184267,50184269,50184270,50184271,50184274   
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 delta (PPAR delta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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PubMed
n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR delta in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 125n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR alpha


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184263
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO5/c1-2-4-14-17(8-6-15-20(14)32-27-21(15)22(24,25)26)30-9-3-10-31-18-7-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 9.70E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184263
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO5/c1-2-4-14-17(8-6-15-20(14)32-27-21(15)22(24,25)26)30-9-3-10-31-18-7-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184270
PNG
(2-(2-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ncc(CC(O)=O)cn2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184270
PNG
(2-(2-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ncc(CC(O)=O)cn2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
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n/an/an/an/a 470n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 7.30E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184269
PNG
(CHEMBL207236 | N-methyl-N-(3-(7-propyl-3-(trifluor...)
Show SMILES CCCc1c(OCCCN(C)c2ccccc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C21H23F3N2O2/c1-3-8-16-18(12-11-17-19(16)28-25-20(17)21(22,23)24)27-14-7-13-26(2)15-9-5-4-6-10-15/h4-6,9-12H,3,7-8,13-14H2,1-2H3
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n/an/a 428n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184274
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCNc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H23F3N2O4/c1-2-4-16-18(10-9-17-20(16)31-27-21(17)22(23,24)25)30-12-3-11-26-15-7-5-14(6-8-15)13-19(28)29/h5-10,26H,2-4,11-13H2,1H3,(H,28,29)
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n/an/an/an/a 7.70E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184259
PNG
(2-(2-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(Cl)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-16-19(9-8-17-21(16)33-28-22(17)23(25,26)27)32-11-4-10-29(2)15-7-6-14(12-20(30)31)18(24)13-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,30,31)
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n/an/an/an/a 170n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184259
PNG
(2-(2-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(Cl)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-16-19(9-8-17-21(16)33-28-22(17)23(25,26)27)32-11-4-10-29(2)15-7-6-14(12-20(30)31)18(24)13-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,30,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184270
PNG
(2-(2-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ncc(CC(O)=O)cn2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
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n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR alpha


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184258
PNG
(2-(3-methyl-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2C)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-4-6-17-20(10-8-18-22(17)33-28-23(18)24(25,26)27)32-12-5-11-29(3)19-9-7-16(13-15(19)2)14-21(30)31/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,30,31)
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n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184253
PNG
(2-(3-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2cccc(CC(O)=O)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-6-17-19(10-9-18-21(17)32-27-22(18)23(24,25)26)31-12-5-11-28(2)16-8-4-7-15(13-16)14-20(29)30/h4,7-10,13H,3,5-6,11-12,14H2,1-2H3,(H,29,30)
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n/an/an/an/a 3.50E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184253
PNG
(2-(3-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2cccc(CC(O)=O)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-6-17-19(10-9-18-21(17)32-27-22(18)23(24,25)26)31-12-5-11-28(2)16-8-4-7-15(13-16)14-20(29)30/h4,7-10,13H,3,5-6,11-12,14H2,1-2H3,(H,29,30)
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n/an/a 98n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184253
PNG
(2-(3-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2cccc(CC(O)=O)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-6-17-19(10-9-18-21(17)32-27-22(18)23(24,25)26)31-12-5-11-28(2)16-8-4-7-15(13-16)14-20(29)30/h4,7-10,13H,3,5-6,11-12,14H2,1-2H3,(H,29,30)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184271
PNG
(2-(4-(4-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCCc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24F3NO4/c1-2-5-17-19(12-11-18-21(17)31-27-22(18)23(24,25)26)30-13-4-3-6-15-7-9-16(10-8-15)14-20(28)29/h7-12H,2-6,13-14H2,1H3,(H,28,29)
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n/an/a 970n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184260
PNG
(2-(3-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-15-19(9-7-16-21(15)33-28-22(16)23(25,26)27)32-11-4-10-29(2)18-8-6-14(12-17(18)24)13-20(30)31/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,30,31)
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 5.90E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184266
PNG
(2-(4-(ethyl(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN(CC)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-3-6-18-20(12-11-19-22(18)33-28-23(19)24(25,26)27)32-14-5-13-29(4-2)17-9-7-16(8-10-17)15-21(30)31/h7-12H,3-6,13-15H2,1-2H3,(H,30,31)
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184274
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCNc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H23F3N2O4/c1-2-4-16-18(10-9-17-20(16)31-27-21(17)22(23,24)25)30-12-3-11-26-15-7-5-14(6-8-15)13-19(28)29/h5-10,26H,2-4,11-13H2,1H3,(H,28,29)
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n/an/a 89n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184274
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCNc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H23F3N2O4/c1-2-4-16-18(10-9-17-20(16)31-27-21(17)22(23,24)25)30-12-3-11-26-15-7-5-14(6-8-15)13-19(28)29/h5-10,26H,2-4,11-13H2,1H3,(H,28,29)
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n/an/an/an/a 8.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184259
PNG
(2-(2-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(Cl)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-16-19(9-8-17-21(16)33-28-22(17)23(25,26)27)32-11-4-10-29(2)15-7-6-14(12-20(30)31)18(24)13-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,30,31)
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n/an/an/an/a 124n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR beta as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50184261
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO5/c1-2-4-16-18(10-9-17-20(16)31-26-21(17)22(23,24)25)30-12-3-11-29-15-7-5-14(6-8-15)13-19(27)28/h5-10H,2-4,11-13H2,1H3,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 16n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand ...


J Nat Prod 68: 1247-52 (2005)


Article DOI: 10.1021/np050182g
BindingDB Entry DOI: 10.7270/Q2GH9HQ5
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 1.08E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against liver X receptor-beta in HEK293 cell transactivation assay


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 16n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration for cofactor association with recombinant liver X receptor-beta


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 35n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration for cofactor association with recombinant liver X receptor-alpha


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 1.79E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.100
BindingDB Entry DOI: 10.7270/Q29G5NM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR gamma in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR gamma in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR alpha in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 23n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR delta in SPA


Bioorg Med Chem Lett 13: 1277-80 (2003)


Article DOI: 10.1016/s0960-894x(03)00115-x
BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/an/an/a 35n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligan...


J Nat Prod 68: 1247-52 (2005)


Article DOI: 10.1021/np050182g
BindingDB Entry DOI: 10.7270/Q2GH9HQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50184258
PNG
(2-(3-methyl-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2C)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-4-6-17-20(10-8-18-22(17)33-28-23(18)24(25,26)27)32-12-5-11-29(3)19-9-7-16(13-15(19)2)14-21(30)31/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,30,31)
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n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR alpha


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184261
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO5/c1-2-4-16-18(10-9-17-20(16)31-26-21(17)22(23,24)25)30-12-3-11-29-15-7-5-14(6-8-15)13-19(27)28/h5-10H,2-4,11-13H2,1H3,(H,27,28)
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n/an/a 730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184260
PNG
(2-(3-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-15-19(9-7-16-21(15)33-28-22(16)23(25,26)27)32-11-4-10-29(2)18-8-6-14(12-17(18)24)13-20(30)31/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,30,31)
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50184263
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO5/c1-2-4-14-17(8-6-15-20(14)32-27-21(15)22(24,25)26)30-9-3-10-31-18-7-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR alpha


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184253
PNG
(2-(3-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2cccc(CC(O)=O)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-6-17-19(10-9-18-21(17)32-27-22(18)23(24,25)26)31-12-5-11-28(2)16-8-4-7-15(13-16)14-20(29)30/h4,7-10,13H,3,5-6,11-12,14H2,1-2H3,(H,29,30)
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n/an/a 102n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184267
PNG
(2-(4-(N-(3-(7-propyl-3-(trifluoromethyl)benzo[d]is...)
Show SMILES CCCc1c(OCCCN(C=O)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H23F3N2O5/c1-2-4-17-19(10-9-18-21(17)33-27-22(18)23(24,25)26)32-12-3-11-28(14-29)16-7-5-15(6-8-16)13-20(30)31/h5-10,14H,2-4,11-13H2,1H3,(H,30,31)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50184261
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO5/c1-2-4-16-18(10-9-17-20(16)31-26-21(17)22(23,24)25)30-12-3-11-29-15-7-5-14(6-8-15)13-19(27)28/h5-10H,2-4,11-13H2,1H3,(H,27,28)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184269
PNG
(CHEMBL207236 | N-methyl-N-(3-(7-propyl-3-(trifluor...)
Show SMILES CCCc1c(OCCCN(C)c2ccccc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C21H23F3N2O2/c1-3-8-16-18(12-11-17-19(16)28-25-20(17)21(22,23)24)27-14-7-13-26(2)15-9-5-4-6-10-15/h4-6,9-12H,3,7-8,13-14H2,1-2H3
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n/an/a 372n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50184263
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO5/c1-2-4-14-17(8-6-15-20(14)32-27-21(15)22(24,25)26)30-9-3-10-31-18-7-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR gamma


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50184266
PNG
(2-(4-(ethyl(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN(CC)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-3-6-18-20(12-11-19-22(18)33-28-23(19)24(25,26)27)32-14-5-13-29(4-2)17-9-7-16(8-10-17)15-21(30)31/h7-12H,3-6,13-15H2,1-2H3,(H,30,31)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR alpha


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50184258
PNG
(2-(3-methyl-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2C)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-4-6-17-20(10-8-18-22(17)33-28-23(18)24(25,26)27)32-12-5-11-29(3)19-9-7-16(13-15(19)2)14-21(30)31/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,30,31)
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n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50184266
PNG
(2-(4-(ethyl(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN(CC)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-3-6-18-20(12-11-19-22(18)33-28-23(19)24(25,26)27)32-14-5-13-29(4-2)17-9-7-16(8-10-17)15-21(30)31/h7-12H,3-6,13-15H2,1-2H3,(H,30,31)
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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