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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 144.2
BDBM50003616
Purchase
Wt: 361.4
BDBM193848
Purchase
Wt: 440.3
BDBM193850
Wt: 379.4
BDBM193853
Wt: 391.4
BDBM193855
Wt: 409.4
BDBM193856
Wt: 407.4
BDBM193857
Wt: 407.4
BDBM193858
Wt: 423.4
BDBM193861
Purchase
Wt: 429.4
BDBM193862
Wt: 331.3
BDBM193864
Wt: 365.4
BDBM193865
Wt: 385.8
BDBM193867
Wt: 385.8
BDBM193868
Wt: 410.8
BDBM193860
Displayed 1 to 15 (of 18 total )  |  Next  |  Last  >>

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

Found 45 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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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PubMed
3.63E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES1


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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1.60E+6n/an/an/an/an/an/an/an/a



The University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of AZT glucuronidation by human recombinant UGT2B7


Pharmacol Ther 106: 97-132 (2005)


Article DOI: 10.1016/j.pharmthera.2004.10.013
BindingDB Entry DOI: 10.7270/Q2959HZ9
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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7.90E+6n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES2


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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9.15E+6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM193848
PNG
(Coumarin-thiazole series I, 6a)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1
Show InChI InChI=1S/C20H15N3O2S/c1-13(14-7-3-2-4-8-14)22-23-20-21-17(12-26-20)16-11-15-9-5-6-10-18(15)25-19(16)24/h2-12H,1H3,(H,21,23)/b22-13+
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n/an/a 120n/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM193850
PNG
((E)-3-(2-(2-(1-(2-bromophenyl)ethylidene)hydraziny...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1Br
Show InChI InChI=1S/C20H14BrN3O2S/c1-12(14-7-3-4-8-16(14)21)23-24-20-22-17(11-27-20)15-10-13-6-2-5-9-18(13)26-19(15)25/h2-11H,1H3,(H,22,24)/b23-12+
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n/an/a 160n/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193860
PNG
((E)-3-(2-(2-((2-amino-4-chlorophenyl)(phenyl)methy...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Cl)cc1N
Show InChI InChI=1S/C25H17ClN4O2S/c26-17-10-11-18(20(27)13-17)23(15-6-2-1-3-7-15)29-30-25-28-21(14-33-25)19-12-16-8-4-5-9-22(16)32-24(19)31/h1-14H,27H2,(H,28,30)/b29-23+
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n/an/a 459n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193856
PNG
((E)-3-(2-(2-(1-(3-fluoro-4-methoxyphenyl)ethyliden...)
Show SMILES COc1ccc(cc1F)C(\C)=N\Nc1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C21H16FN3O3S/c1-12(13-7-8-19(27-2)16(22)10-13)24-25-21-23-17(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11H,1-2H3,(H,23,25)/b24-12+
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n/an/a 1.08E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193858
PNG
((E)-3-(2-(2-(1-(4-hydroxy-3-methoxyphenyl)ethylide...)
Show SMILES COc1cc(ccc1O)C(\C)=N\Nc1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C21H17N3O4S/c1-12(13-7-8-17(25)19(10-13)27-2)23-24-21-22-16(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+
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n/an/a 1.41E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM193858
PNG
((E)-3-(2-(2-(1-(4-hydroxy-3-methoxyphenyl)ethylide...)
Show SMILES COc1cc(ccc1O)C(\C)=N\Nc1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C21H17N3O4S/c1-12(13-7-8-17(25)19(10-13)27-2)23-24-21-22-16(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+
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n/an/a 1.76E+3n/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193848
PNG
(Coumarin-thiazole series I, 6a)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1
Show InChI InChI=1S/C20H15N3O2S/c1-13(14-7-3-2-4-8-14)22-23-20-21-17(12-26-20)16-11-15-9-5-6-10-18(15)25-19(16)24/h2-12H,1H3,(H,21,23)/b22-13+
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n/an/a 2.94E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193864
PNG
(3-(4-((Butylamino)methyl)-5-thioxo-4,5-dihydro-1,3...)
Show SMILES CCCCNCn1nc(oc1=S)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C16H17N3O3S/c1-2-3-8-17-10-19-16(23)22-14(18-19)12-9-11-6-4-5-7-13(11)21-15(12)20/h4-7,9,17H,2-3,8,10H2,1H3
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n/an/a 3.36E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM193868
PNG
(3-(4-((4-Chlorophenylamino)methyl)-5-thioxo-4,5-di...)
Show SMILES Clc1ccc(NCn2nc(oc2=S)-c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-5-7-13(8-6-12)20-10-22-18(26)25-16(21-22)14-9-11-3-1-2-4-15(11)24-17(14)23/h1-9,20H,10H2
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n/an/a 3.39E+3n/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193857
PNG
((E)-3-(2-(2-(1-(2-hydroxy-4-methoxyphenyl)ethylide...)
Show SMILES COc1ccc(\C(C)=N\Nc2nc(cs2)-c2cc3ccccc3oc2=O)c(O)c1
Show InChI InChI=1S/C21H17N3O4S/c1-12(15-8-7-14(27-2)10-18(15)25)23-24-21-22-17(11-29-21)16-9-13-5-3-4-6-19(13)28-20(16)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+
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n/an/a 5.47E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193868
PNG
(3-(4-((4-Chlorophenylamino)methyl)-5-thioxo-4,5-di...)
Show SMILES Clc1ccc(NCn2nc(oc2=S)-c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-5-7-13(8-6-12)20-10-22-18(26)25-16(21-22)14-9-11-3-1-2-4-15(11)24-17(14)23/h1-9,20H,10H2
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n/an/a 5.68E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193865
PNG
(3-(4-((p-Toluidino)methyl)-5-thioxo-4,5-dihydro-1,...)
Show SMILES Cc1ccc(NCn2nc(oc2=S)-c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C19H15N3O3S/c1-12-6-8-14(9-7-12)20-11-22-19(26)25-17(21-22)15-10-13-4-2-3-5-16(13)24-18(15)23/h2-10,20H,11H2,1H3
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n/an/a 7.11E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193855
PNG
((E)-3-(2-(2-(1-(4-methoxyphenyl)ethylidene)hydrazi...)
Show SMILES COc1ccc(cc1)C(\C)=N\Nc1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C21H17N3O3S/c1-13(14-7-9-16(26-2)10-8-14)23-24-21-22-18(12-28-21)17-11-15-5-3-4-6-19(15)27-20(17)25/h3-12H,1-2H3,(H,22,24)/b23-13+
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n/an/a 7.62E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193862
PNG
(Coumarin-thiazole series I, 6o)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C23H15N3O4S/c1-13(16-10-14-6-2-4-8-19(14)29-21(16)27)25-26-23-24-18(12-31-23)17-11-15-7-3-5-9-20(15)30-22(17)28/h2-12H,1H3,(H,24,26)/b25-13+
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n/an/a 8.91E+3n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193867
PNG
(3-(4-((3-Chlorophenylamino)methyl)-5-thioxo-4,5-di...)
Show SMILES Clc1cccc(NCn2nc(oc2=S)-c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-5-3-6-13(9-12)20-10-22-18(26)25-16(21-22)14-8-11-4-1-2-7-15(11)24-17(14)23/h1-9,20H,10H2
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n/an/a 1.52E+4n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193861
PNG
(3-(2-(2-(diphenylmethylene)hydrazinyl)thiazol-4-yl...)
Show SMILES O=c1oc2ccccc2cc1-c1csc(NN=C(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C25H17N3O2S/c29-24-20(15-19-13-7-8-14-22(19)30-24)21-16-31-25(26-21)28-27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H,(H,26,28)
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n/an/a 1.71E+4n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193850
PNG
((E)-3-(2-(2-(1-(2-bromophenyl)ethylidene)hydraziny...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1Br
Show InChI InChI=1S/C20H14BrN3O2S/c1-12(14-7-3-4-8-16(14)21)23-24-20-22-17(11-27-20)15-10-13-6-2-5-9-18(13)26-19(15)25/h2-11H,1H3,(H,22,24)/b23-12+
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n/an/a 3.47E+4n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 3.90E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat kidney aldehyde reductase at 0.1 mM after 20 mins by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.61E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry


Bioorg Med Chem 22: 2194-207 (2014)


Article DOI: 10.1016/j.bmc.2014.02.016
BindingDB Entry DOI: 10.7270/Q2CJ8G0C
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.61E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry


Bioorg Med Chem 21: 869-73 (2013)


Article DOI: 10.1016/j.bmc.2012.12.015
BindingDB Entry DOI: 10.7270/Q22N53KJ
More data for this
Ligand-Target Pair
Aldose reductase-related protein 1


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.61E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.61E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.74E+4n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193853
PNG
((E)-3-(2-(2-(1-(2-fluorophenyl)ethylidene)hydrazin...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1F
Show InChI InChI=1S/C20H14FN3O2S/c1-12(14-7-3-4-8-16(14)21)23-24-20-22-17(11-27-20)15-10-13-6-2-5-9-18(13)26-19(15)25/h2-11H,1H3,(H,22,24)/b23-12+
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n/an/a 5.74E+4n/an/an/an/a6.2n/a



COMSATS Institute of Information Technology



Assay Description
The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.74E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectro...


Eur J Med Chem 98: 127-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.011
BindingDB Entry DOI: 10.7270/Q25140X4
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM193864
PNG
(3-(4-((Butylamino)methyl)-5-thioxo-4,5-dihydro-1,3...)
Show SMILES CCCCNCn1nc(oc1=S)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C16H17N3O3S/c1-2-3-8-17-10-19-16(23)22-14(18-19)12-9-11-6-4-5-7-13(11)21-15(12)20/h4-7,9,17H,2-3,8,10H2,1H3
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n/an/a 5.75E+4n/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...


Bioorg Chem 68: 177-186 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.005
BindingDB Entry DOI: 10.7270/Q2445K96
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-5 (SIRT5)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibition of SIRT5


J Med Chem 55: 5582-90 (2012)


Article DOI: 10.1021/jm300526r
BindingDB Entry DOI: 10.7270/Q2ZS2XM7
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 1.03E+5n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 1.61E+5n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 1.50E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced tissue factor activity in HUVEC preincubated for 4 hrs assessed after 4 hrs of LPS challenge by one stage clotting assay


J Biol Chem 282: 28408-18 (2007)


Article DOI: 10.1074/jbc.M703586200
BindingDB Entry DOI: 10.7270/Q2RJ4KCF
More data for this
Ligand-Target Pair
Histone deacetylase 7 (HDAC7)


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC7


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC9


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
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KEGG
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PC sid
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Article
PubMed
n/an/a 2.00E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced tissue factor activity in HUVEC preincubated for 4 hrs assessed after 4 hrs of TNFalpha challenge by one stage clotti...


J Biol Chem 282: 28408-18 (2007)


Article DOI: 10.1074/jbc.M703586200
BindingDB Entry DOI: 10.7270/Q2RJ4KCF
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair