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PubChem AID 504453

Compile data set for download or QSAR
Found 7 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 152n/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/Q2KP80MW
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 173n/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/Q2KP80MW
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 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/Q2KP80MW
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 3.00E+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/Q2KP80MW
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 5.00E+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/Q2KP80MW
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 2.20E+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/Q2KP80MW
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 3.00E+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/Q2KP80MW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%