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PubMed code 27769036

Compile data set for download or QSAR
Found 16 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
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 85n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210880
PNG
(CHEMBL3964987)
Show SMILES CC1=N\C(=C/c2ccc3ccccc3c2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C17H14N2O3/c1-11-18-15(17(22)19(11)10-16(20)21)9-12-6-7-13-4-2-3-5-14(13)8-12/h2-9H,10H2,1H3,(H,20,21)/b15-9-
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n/an/a 100n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210926
PNG
(CHEMBL3956034)
Show SMILES CC1=N\C(=C/c2cc(C)c(O)c(C)c2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C15H16N2O4/c1-8-4-11(5-9(2)14(8)20)6-12-15(21)17(7-13(18)19)10(3)16-12/h4-6,20H,7H2,1-3H3,(H,18,19)/b12-6-
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n/an/a 130n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210918
PNG
(CHEMBL3935367)
Show SMILES CC1=N\C(=C/c2ccc(Br)cc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H11BrN2O3/c1-8-15-11(13(19)16(8)7-12(17)18)6-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)/b11-6-
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n/an/a 240n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210925
PNG
(CHEMBL3942794)
Show SMILES CC1=N\C(=C/c2ccc(Cl)cc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H11ClN2O3/c1-8-15-11(13(19)16(8)7-12(17)18)6-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)/b11-6-
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n/an/a 270n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210923
PNG
(CHEMBL3979826)
Show SMILES CC1=N\C(=C/c2ccc(OCC(O)=O)cc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C15H14N2O6/c1-9-16-12(15(22)17(9)7-13(18)19)6-10-2-4-11(5-3-10)23-8-14(20)21/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)/b12-6-
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n/an/a 310n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210914
PNG
(CHEMBL3922733)
Show SMILES CC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H12N2O4/c1-8-14-11(13(19)15(8)7-12(17)18)6-9-2-4-10(16)5-3-9/h2-6,16H,7H2,1H3,(H,17,18)/b11-6-
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n/an/a 360n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210916
PNG
(CHEMBL3936476)
Show SMILES COc1ccc(\C=C2/N=C(C)N(CC(O)=O)C2=O)cc1 |t:8|
Show InChI InChI=1S/C14H14N2O4/c1-9-15-12(14(19)16(9)8-13(17)18)7-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,17,18)/b12-7-
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n/an/a 510n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210927
PNG
(CHEMBL3926455)
Show SMILES CC1=N\C(=C/c2cccc3ccccc23)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C17H14N2O3/c1-11-18-15(17(22)19(11)10-16(20)21)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-9H,10H2,1H3,(H,20,21)/b15-9-
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n/an/a 540n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210924
PNG
(CHEMBL3917477)
Show SMILES CC1=N\C(=C/c2ccccc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H12N2O3/c1-9-14-11(7-10-5-3-2-4-6-10)13(18)15(9)8-12(16)17/h2-7H,8H2,1H3,(H,16,17)/b11-7-
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n/an/a 580n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210917
PNG
(CHEMBL3908530)
Show SMILES CC1=N\C(=C/c2ccc(F)cc2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H11FN2O3/c1-8-15-11(13(19)16(8)7-12(17)18)6-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)/b11-6-
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n/an/a 650n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210915
PNG
(CHEMBL3932710)
Show SMILES CC1=N\C(=C/c2cccc(O)c2)C(=O)N1CC(O)=O |t:1|
Show InChI InChI=1S/C13H12N2O4/c1-8-14-11(13(19)15(8)7-12(17)18)6-9-3-2-4-10(16)5-9/h2-6,16H,7H2,1H3,(H,17,18)/b11-6-
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n/an/a 3.20E+3n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210922
PNG
(CHEMBL3945763)
Show SMILES CC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CCC(O)=O |t:1|
Show InChI InChI=1S/C14H14N2O4/c1-9-15-12(8-10-2-4-11(17)5-3-10)14(20)16(9)7-6-13(18)19/h2-5,8,17H,6-7H2,1H3,(H,18,19)/b12-8-
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n/an/a 1.07E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210921
PNG
(CHEMBL3975136)
Show SMILES CCOC(=O)CN1C(C)=N\C(=C/c2ccc(O)cc2)C1=O |c:8|
Show InChI InChI=1S/C15H16N2O4/c1-3-21-14(19)9-17-10(2)16-13(15(17)20)8-11-4-6-12(18)7-5-11/h4-8,18H,3,9H2,1-2H3/b13-8-
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n/an/a 2.30E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210920
PNG
(CHEMBL3911638)
Show SMILES CCOC(=O)COc1ccc(\C=C2/N=C(C)N(CC(=O)OCC)C2=O)cc1 |t:13|
Show InChI InChI=1S/C19H22N2O6/c1-4-25-17(22)11-21-13(3)20-16(19(21)24)10-14-6-8-15(9-7-14)27-12-18(23)26-5-2/h6-10H,4-5,11-12H2,1-3H3/b16-10-
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n/an/a 1.09E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50210919
PNG
(CHEMBL3936885)
Show SMILES CCOC(=O)CN1C(C)=N\C(=C/c2ccccc2)C1=O |c:8|
Show InChI InChI=1S/C15H16N2O3/c1-3-20-14(18)10-17-11(2)16-13(15(17)19)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-
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n/an/a 1.12E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...

Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
BindingDB Entry DOI: 10.7270/Q2K076DD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%