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BDBM50184253 2-(3-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)phenyl)acetic acid::CHEMBL207442

SMILES: CCCc1c(OCCCN(C)c2cccc(CC(O)=O)c2)ccc2c(noc12)C(F)(F)F

InChI Key: InChIKey=KNURBYIANGVDEG-UHFFFAOYSA-N

Data: 11 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50184253   
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
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))
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)
Peroxisome proliferator-activated receptor delta (PPAR delta)


(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 93n/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
Peroxisome proliferator-activated receptor


(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 3.00E+3n/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


(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 3.00E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(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 92.9n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(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 1.50E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(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 3.00E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(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 1.50E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(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 93n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(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 1.50E+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