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PubChem AID 504735

Compile data set for download or QSAR
Found 6 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 (PPAR alpha)


(Homo sapiens (Human))
BDBM79458
PNG
(3-[(5E)-5-(3-ethoxybenzylidene)-4-keto-2-thioxo-th...)
Show SMILES CCOc1cccc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)c1
Show InChI InChI=1S/C15H15NO4S2/c1-2-20-11-5-3-4-10(8-11)9-12-14(19)16(15(21)22-12)7-6-13(17)18/h3-5,8-9H,2,6-7H2,1H3,(H,17,18)/b12-9+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM79447
PNG
(3-[(5Z)-5-[3-(4-fluorobenzyl)oxybenzylidene]-4-ket...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O
Show InChI InChI=1S/C20H16FNO4S2/c21-15-6-4-13(5-7-15)12-26-16-3-1-2-14(10-16)11-17-19(25)22(20(27)28-17)9-8-18(23)24/h1-7,10-11H,8-9,12H2,(H,23,24)/b17-11-
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n/an/an/an/a 243n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM79448
PNG
(3-[(5Z)-5-(2,4-difluorobenzylidene)-4-keto-2-thiox...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(F)cc2F)C1=O
Show InChI InChI=1S/C13H9F2NO3S2/c14-8-2-1-7(9(15)6-8)5-10-12(19)16(13(20)21-10)4-3-11(17)18/h1-2,5-6H,3-4H2,(H,17,18)/b10-5-
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n/an/an/an/a 57n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM61571
PNG
(3-(5-{[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-py...)
Show SMILES COc1ccc(-c2nn(cc2\C=C2\SC(=S)N(CCC(O)=O)C2=O)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C24H21N3O4S2/c1-15-12-18(31-2)8-9-19(15)22-16(14-27(25-22)17-6-4-3-5-7-17)13-20-23(30)26(24(32)33-20)11-10-21(28)29/h3-9,12-14H,10-11H2,1-2H3,(H,28,29)/b20-13+
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n/an/an/an/a>3.00E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM79449
PNG
(3-[(5Z)-4-oxo-5-(phenylmethylene)-2-sulfanylidene-...)
Show SMILES CCCCOC(=O)CCN1C(=S)S\C(=C/c2ccccc2)C1=O
Show InChI InChI=1S/C17H19NO3S2/c1-2-3-11-21-15(19)9-10-18-16(20)14(23-17(18)22)12-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3/b14-12-
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n/an/an/an/a 120n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM79439
PNG
(3-[(5E)-4-oxidanylidene-5-[(3-phenylmethoxyphenyl)...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C\c2cccc(OCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)9-10-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12+
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n/an/an/an/a>3.00E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2MG7N0J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%