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BDBM50171996 2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-phenoxy)-propoxy]-2,3-dihydro-benzofuran-2-carboxylic acid::CHEMBL192500

SMILES: CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O

InChI Key: InChIKey=JYEWQWZFTYOTGP-UHFFFAOYSA-N

Data: 2 IC50  4 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 6 hits for monomerid = 50171996   
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 alpha


(Canis familiaris)
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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PubMed
n/an/an/an/a<1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Factor Xa


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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PubMed
n/an/an/an/a 8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Factor Xa


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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PubMed
n/an/an/an/a 100n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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PubMed
n/an/a 5.23E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for PPAR-delta


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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Article
PubMed
n/an/an/an/a>3.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 59% response at 3 uM


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50171996
PNG
(2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-p...)
Show SMILES CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2OC(CC)(Cc2c1)C(O)=O
Show InChI InChI=1S/C24H27F3O5S/c1-3-6-16-14-19(33-24(25,26)27)8-10-20(16)31-12-5-11-30-18-7-9-21-17(13-18)15-23(4-2,32-21)22(28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,28,29)
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NCI pathway
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PC sid
UniChem

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Article
PubMed
n/an/a 3.11E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Factor Xa


J Med Chem 48: 5589-99 (2005)

More data for this
Ligand-Target Pair