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PubChem AID 504446

Compile data set for download or QSAR
Found 13 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


(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/a 194n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(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/a 276n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79440
PNG
(3-benzyl-7-ethyl-1-(3-nitrobenzyl)xanthine | 3-ben...)
Show SMILES CCn1cnc2n(Cc3ccccc3)c(=O)n(Cc3cccc(c3)[N+]([O-])=O)c(=O)c12
Show InChI InChI=1S/C21H19N5O4/c1-2-23-14-22-19-18(23)20(27)25(13-16-9-6-10-17(11-16)26(29)30)21(28)24(19)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3
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n/an/a 600n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79444
PNG
(1-[3-(1-benzylindol-3-yl)-5-phenyl-3,4-dihydropyra...)
Show SMILES CC(=O)N1N=C(CC1c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
Show InChI InChI=1S/C26H23N3O/c1-19(30)29-26(16-24(27-29)21-12-6-3-7-13-21)23-18-28(17-20-10-4-2-5-11-20)25-15-9-8-14-22(23)25/h2-15,18,26H,16-17H2,1H3
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n/an/a 748n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79443
PNG
(3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-be...)
Show SMILES COc1ccc2nc(sc2c1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccc(C)o1
Show InChI InChI=1S/C22H16N2O6S/c1-11-5-8-14(30-11)18-17(19(25)15-4-3-9-29-15)20(26)21(27)24(18)22-23-13-7-6-12(28-2)10-16(13)31-22/h3-10,17-18H,1-2H3
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n/an/a 1.20E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(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/a 1.90E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79446
PNG
(3-[(5Z)-5-[2,4-bis(trifluoromethyl)benzylidene]-4-...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(cc2C(F)(F)F)C(F)(F)F)C1=O
Show InChI InChI=1S/C15H9F6NO3S2/c16-14(17,18)8-2-1-7(9(6-8)15(19,20)21)5-10-12(25)22(13(26)27-10)4-3-11(23)24/h1-2,5-6H,3-4H2,(H,23,24)/b10-5-
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n/an/a 2.00E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79445
PNG
(3-[(5Z)-5-(2-chlorobenzylidene)-4-keto-2-thioxo-th...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccccc2Cl)C1=O
Show InChI InChI=1S/C13H10ClNO3S2/c14-9-4-2-1-3-8(9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7-
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n/an/a 2.00E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(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/a 2.50E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79442
PNG
(2-(2-furanyl)-4-hydroxy-1-(6-methyl-1,3-benzothiaz...)
Show SMILES Cc1ccc(o1)C(=O)C1C(N(C(=O)C1=O)c1nc2ccc(C)cc2s1)c1ccco1
Show InChI InChI=1S/C22H16N2O5S/c1-11-5-7-13-16(10-11)30-22(23-13)24-18(14-4-3-9-28-14)17(20(26)21(24)27)19(25)15-8-6-12(2)29-15/h3-10,17-18H,1-2H3
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n/an/a 2.60E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(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/a 3.20E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM79441
PNG
(1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-furanyl)-3...)
Show SMILES CCOc1ccc2nc(sc2c1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccco1
Show InChI InChI=1S/C22H16N2O6S/c1-2-28-12-7-8-13-16(11-12)31-22(23-13)24-18(14-5-3-9-29-14)17(20(26)21(24)27)19(25)15-6-4-10-30-15/h3-11,17-18H,2H2,1H3
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n/an/a 8.20E+3n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM64759
PNG
(3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-ben...)
Show SMILES Cc1ccc(o1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1
Show InChI InChI=1S/C22H16N2O5S/c1-11-5-7-13-16(10-11)30-22(23-13)24-18(14-8-6-12(2)29-14)17(20(26)21(24)27)19(25)15-4-3-9-28-15/h3-10,17-18H,1-2H3
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n/an/a 1.40E+4n/an/an/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/Q2V40SP7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%