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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 280.4
BDBM22231
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Wt: 281.4
BDBM23028
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Wt: 279.4
BDBM50150483
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Wt: 276.3
BDBM50430471
Wt: 262.3
BDBM50430472
Wt: 248.2
BDBM50430473
Wt: 234.2
BDBM50430474
Wt: 220.2
BDBM50430475
Wt: 280.2
BDBM50430517
Wt: 276.3
BDBM50430484
Wt: 260.3
BDBM50430485
Wt: 246.3
BDBM50430486
Wt: 232.2
BDBM50430487
Wt: 218.2
BDBM50430488
Wt: 204.2
BDBM50430489
Displayed 1 to 15 (of 360 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 50 hits in this display   
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
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM23028
PNG
((9Z)-octadec-9-enamide | 14C-labeled oleamide | CH...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
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PubMed
1.14E+3n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to rat cannabinoid receptor 1


J Med Chem 48: 5059-87 (2005)


Article DOI: 10.1021/jm058183t
BindingDB Entry DOI: 10.7270/Q2J96753
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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1.26E+3 -34.2n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 5 (FABP5)(NLSm)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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2.17E+3 -32.9n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)(DSm)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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3.47E+3 -31.7n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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6.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid binding protein muscle


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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9.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins relative to li...


Bioorg Med Chem Lett 20: 3675-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.095
BindingDB Entry DOI: 10.7270/Q2CV4HXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid binding protein muscle


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FABP4 (unknown origin) relative to linoleic acid


Eur J Med Chem 90: 241-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.020
BindingDB Entry DOI: 10.7270/Q29K4CXF
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FABP3 (unknown origin) relative to linoleic acid


Eur J Med Chem 90: 241-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.020
BindingDB Entry DOI: 10.7270/Q29K4CXF
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP3 expressed in Escherichia coli BL21 (DE3) cells after 3 mins relative to li...


Bioorg Med Chem Lett 20: 3675-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.095
BindingDB Entry DOI: 10.7270/Q2CV4HXG
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Allosteric inhibition of soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430489
PNG
(CHEMBL2335531)
Show SMILES CSC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C11H8O2S/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430487
PNG
(CHEMBL2335532)
Show SMILES CCCSC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C13H12O2S/c1-2-7-16-12-8-11(14)9-5-3-4-6-10(9)13(12)15/h3-6,8H,2,7H2,1H3
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n/an/a 5.08E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430475
PNG
(CHEMBL2335543)
Show SMILES CS(=O)C1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C11H8O3S/c1-15(14)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
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n/an/a 5.66E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430488
PNG
(CHEMBL531383 | GNF-Pf-2144)
Show SMILES CCSC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C12H10O2S/c1-2-15-11-7-10(13)8-5-3-4-6-9(8)12(11)14/h3-7H,2H2,1H3
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n/an/a 7.51E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430486
PNG
(CHEMBL2335533)
Show SMILES CCCCSC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H14O2S/c1-2-3-8-17-13-9-12(15)10-6-4-5-7-11(10)14(13)16/h4-7,9H,2-3,8H2,1H3
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n/an/a 7.87E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430485
PNG
(CHEMBL2335534)
Show SMILES CCCCCSC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C15H16O2S/c1-2-3-6-9-18-14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3
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n/an/a 8.19E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Competitive inhibition of soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430484
PNG
(CHEMBL2335535)
Show SMILES CCCCCCS(=O)c1cc(O)c2ccccc2c1
Show InChI InChI=1S/C16H20O2S/c1-2-3-4-7-10-19(18)14-11-13-8-5-6-9-15(13)16(17)12-14/h5-6,8-9,11-12,17H,2-4,7,10H2,1H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.30E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 68: 985-91 (2005)


Article DOI: 10.1021/np049655u
BindingDB Entry DOI: 10.7270/Q27S7PN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lipoxygenase-1


(Glycine max (soybean))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Mixed-type inhibition of soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.36E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins


Bioorg Med Chem Lett 20: 3675-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.095
BindingDB Entry DOI: 10.7270/Q2CV4HXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.77E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FABP4 (unknown origin)


Eur J Med Chem 90: 241-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.020
BindingDB Entry DOI: 10.7270/Q29K4CXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430474
PNG
(CHEMBL2335544)
Show SMILES Oc1cc(c(O)c2ccccc12)S(=O)C=C
Show InChI InChI=1S/C12H10O3S/c1-2-16(15)11-7-10(13)8-5-3-4-6-9(8)12(11)14/h2-7,13-14H,1H2
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n/an/a 1.78E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430471
PNG
(CHEMBL2335547)
Show SMILES CCCC=CS(=O)c1cc(O)c2ccccc2c1O
Show InChI InChI=1S/C15H16O3S/c1-2-3-6-9-19(18)14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-10,16-17H,2-3H2,1H3
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n/an/a 2.72E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430473
PNG
(CHEMBL2335545)
Show SMILES CC=CS(=O)c1cc(O)c2ccccc2c1O
Show InChI InChI=1S/C13H12O3S/c1-2-7-17(16)12-8-11(14)9-5-3-4-6-10(9)13(12)15/h2-8,14-15H,1H3
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n/an/a 2.76E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430472
PNG
(CHEMBL2335546)
Show SMILES CCC=CS(=O)c1cc(O)c2ccccc2c1O
Show InChI InChI=1S/C14H14O3S/c1-2-3-8-18(17)13-9-12(15)10-6-4-5-7-11(10)14(13)16/h3-9,15-16H,2H2,1H3
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n/an/a 3.32E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 4.10E+4n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of amidolytic activity of human tissue factor/human factor 7a


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50150483
PNG
((9Z,12Z)-Octadeca-9,12-dienoic acid amide | CHEMBL...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-
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n/an/a 4.50E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 4.80E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes by radiometric method


J Nat Prod 69: 700-3 (2006)


Article DOI: 10.1021/np050513p
BindingDB Entry DOI: 10.7270/Q2J96647
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50150483
PNG
((9Z,12Z)-Octadeca-9,12-dienoic acid amide | CHEMBL...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-
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n/an/a 5.30E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 1


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM23028
PNG
((9Z)-octadec-9-enamide | 14C-labeled oleamide | CH...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
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n/an/a 6.30E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 6.50E+4n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat adenosine A1 receptor by liquid scintillation counting


J Nat Prod 62: 912-4 (1999)


Article DOI: 10.1021/np9805490
BindingDB Entry DOI: 10.7270/Q2W66KHS
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(Homo sapiens (Human))
BDBM23028
PNG
((9Z)-octadec-9-enamide | 14C-labeled oleamide | CH...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
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n/an/a 6.80E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of fatty acid amide hydrolase; range = 22-68 uM


J Med Chem 48: 5059-87 (2005)


Article DOI: 10.1021/jm058183t
BindingDB Entry DOI: 10.7270/Q2J96753
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM23028
PNG
((9Z)-octadec-9-enamide | 14C-labeled oleamide | CH...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
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n/an/a 8.50E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 1


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 9.40E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid


J Nat Prod 64: 745-9 (2001)


Article DOI: 10.1021/np000620d
BindingDB Entry DOI: 10.7270/Q24J0DVJ
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins


Bioorg Med Chem Lett 21: 6833-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.023
BindingDB Entry DOI: 10.7270/Q2CJ8DW6
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins


Bioorg Med Chem Lett 21: 6833-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.023
BindingDB Entry DOI: 10.7270/Q2CJ8DW6
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50430517
PNG
(CHEMBL2335553)
Show SMILES COc1ccc(OC)c2C(=O)C(=CC(=O)c12)S(C)=O
Show InChI InChI=1S/C13H12O5S/c1-17-8-4-5-9(18-2)12-11(8)7(14)6-10(13(12)15)19(3)16/h4-6H,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...


Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase, Soat


(Rattus norvegicus)
BDBM50150483
PNG
((9Z,12Z)-Octadeca-9,12-dienoic acid amide | CHEMBL...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-
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n/an/a 1.50E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Sterol O-acyltransferase, Soat


(Rattus norvegicus)
BDBM23028
PNG
((9Z)-octadec-9-enamide | 14C-labeled oleamide | CH...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(N)=O
Show InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
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n/an/a 1.70E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a 1.70E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid


J Nat Prod 64: 745-9 (2001)


Article DOI: 10.1021/np000620d
BindingDB Entry DOI: 10.7270/Q24J0DVJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Sus scrofa)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>1.00E+6n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>1.00E+6n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 1


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Sterol O-acyltransferase, Soat


(Rattus norvegicus)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>1.00E+6n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase


Bioorg Med Chem Lett 14: 4277-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.086
BindingDB Entry DOI: 10.7270/Q261113Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/an/an/a 316n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR


Bioorg Med Chem Lett 24: 3100-3 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.012
BindingDB Entry DOI: 10.7270/Q2CC1292
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/an/an/a 540n/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin)


Bioorg Med Chem Lett 18: 6357-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.085
BindingDB Entry DOI: 10.7270/Q2FT8KWN
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/an/an/a 1.80E+3n/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux by FLIPR assay


Bioorg Med Chem Lett 18: 6357-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.085
BindingDB Entry DOI: 10.7270/Q2FT8KWN
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/an/an/a 540n/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay


Bioorg Med Chem Lett 18: 6357-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.085
BindingDB Entry DOI: 10.7270/Q2FT8KWN
More data for this
Ligand-Target Pair