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BDBM50176605 (S)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)methyl)-4-methoxybenzyl)butanoic acid::CHEMBL202118

SMILES: CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(c(F)c2)C(F)(F)F)c1)C(O)=O

InChI Key: InChIKey=SSDRFTJAKXCHTF-ZDUSSCGKSA-N

Data: 8 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50176605   
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


(Mus musculus)
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 130n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at mouse PPARdelta transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
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 1.00E+3n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at mouse PPARalpha transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR 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 630n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha containing wild-type I272F domain transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair
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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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
Peroxisome proliferator-activated receptor


(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 4.90E+3n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair
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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n/an/an/an/a 40n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR 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
PDB

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antibodypedia
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PC sid
UniChem
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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 (PPAR 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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PC sid
UniChem
Article
PubMed
n/an/an/an/a 10n/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha transfected in HEK293 cells


Bioorg Med Chem Lett 16: 554-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.049
BindingDB Entry DOI: 10.7270/Q2DF6QS3
More data for this
Ligand-Target Pair