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Compile Data Set for Download or QSAR

Found 177 hits Enz. Inhib. hit(s) with Target = 'Aldehyde reductase'   
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
Aldehyde reductase


(Sus scrofa)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/s2
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n/an/a 6.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50009844
PNG
(2-fluorospiro[9H-fluorene-9,4'-(tetrahydro-1'H-imi...)
Show SMILES Fc1ccc2-c3ccccc3C3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C15H9FN2O2/c16-8-5-6-10-9-3-1-2-4-11(9)15(12(10)7-8)13(19)17-14(20)18-15/h1-7H,(H2,17,18,19,20)
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n/an/a 27n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against renal inner medulla aldehyde reductase


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 29n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/s2
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n/an/a 40n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of pig ALR1


Bioorg Med Chem 17: 1244-50 (2009)


Article DOI: 10.1016/j.bmc.2008.12.024
BindingDB Entry DOI: 10.7270/Q20Z734Z
More data for this
Ligand-Target Pair
Aldose reductase-related protein 1


(Rattus norvegicus)
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 49n/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
Aldo-keto reductase family 1 member B1


(Bos taurus)
BDBM193852
PNG
((E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydraziny...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+
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n/an/a 110n/an/an/an/an/an/a



Abbottabad University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...


Bioorg Med Chem 26: 3731-3762 (2018)

More data for this
Ligand-Target Pair
Aldose reductase


(Bos taurus)
BDBM193866
PNG
(3-(4-((2-Chlorophenylamino)methyl)-5-thioxo-4,5-di...)
Show SMILES Clc1ccccc1NCn1nc(oc1=S)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C18H12ClN3O3S/c19-13-6-2-3-7-14(13)20-10-22-18(26)25-16(21-22)12-9-11-5-1-4-8-15(11)24-17(12)23/h1-9,20H,10H2
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n/an/a 310n/an/an/an/an/an/a



Abbottabad University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...


Bioorg Med Chem 26: 3731-3762 (2018)

More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50330615
PNG
(4-Amino-N-(4-bromo-2-fluorobenzyl)-N-(3,5-difluoro...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C19H14BrF3N2O3S/c20-12-2-1-11(16(21)7-12)10-25(14-8-17(22)19(26)18(23)9-14)29(27,28)15-5-3-13(24)4-6-15/h1-9,26H,10,24H2
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n/an/a 323n/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
Aldose reductase


(Bos taurus)
BDBM193869
PNG
(3-(4-(Morpholinomethyl)-5-thioxo-4,5-dihydro-1,3,4...)
Show SMILES O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1
Show InChI InChI=1S/C16H15N3O4S/c20-15-12(9-11-3-1-2-4-13(11)22-15)14-17-19(16(24)23-14)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2
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n/an/a 340n/an/an/an/an/an/a



Abbottabad University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...


Bioorg Med Chem 26: 3731-3762 (2018)

More data for this
Ligand-Target Pair
Aldose reductase


(Bos taurus)
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/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+
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n/an/a 459n/an/an/an/an/an/a



Abbottabad University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV...


Bioorg Med Chem 26: 3731-3762 (2018)

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/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+
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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


(Rattus norvegicus)
BDBM50126777
PNG
(CHEMBL33835 | Cyano-[5-fluoro-1-(4-fluoro-benzyl)-...)
Show SMILES OC(=O)C(C#N)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc12
Show InChI InChI=1/C18H12F2N2O3/c19-11-3-1-10(2-4-11)9-22-15-6-5-12(20)7-13(15)16(17(22)23)14(8-21)18(24)25/h1-7,14,16H,9H2,(H,24,25)
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n/an/a 490n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 540n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50126780
PNG
(CHEMBL30993 | Cyano-[5-fluoro-1-(4-methyl-benzyl)-...)
Show SMILES Cc1ccc(CN2C(=O)C(C(C#N)C(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1/C19H15FN2O3/c1-11-2-4-12(5-3-11)10-22-16-7-6-13(20)8-14(16)17(18(22)23)15(9-21)19(24)25/h2-8,15,17H,10H2,1H3,(H,24,25)
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n/an/a 690n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 720n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
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


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/s2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/s2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against human aldehyde reductase (AHR)


J Med Chem 43: 2479-83 (2000)


Article DOI: 10.1021/jm990502r
BindingDB Entry DOI: 10.7270/Q2HH6JBT
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1.21E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Aldehyde reductase 1


J Med Chem 39: 4396-405 (1996)


Article DOI: 10.1021/jm960124f
BindingDB Entry DOI: 10.7270/Q2N58N21
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
Aldehyde reductase


(Homo sapiens (Human))
BDBM50241817
PNG
(CHEMBL4081954)
Show SMILES Oc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
Show InChI InChI=1S/C19H17NO5/c21-14-6-3-12(4-7-14)2-1-9-20-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,21-22H,1-2,9H2,(H,20,23)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1A1 using pyridine-3-aldehyde as substrate


J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
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 1.50E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM50241828
PNG
(CHEMBL4089817)
Show SMILES Oc1ccc2cc(C(=O)NCCCc3ccc(F)cc3)c(=O)oc2c1
Show InChI InChI=1S/C19H16FNO4/c20-14-6-3-12(4-7-14)2-1-9-21-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,22H,1-2,9H2,(H,21,23)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1A1 using pyridine-3-aldehyde as substrate


J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldehyde reductase (ALR1)


(Bos taurus (Cattle))
BDBM193852
PNG
((E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydraziny...)
Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+
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n/an/a 1.71E+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


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 1.74E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Aldehyde reductase 1


J Med Chem 39: 4396-405 (1996)


Article DOI: 10.1021/jm960124f
BindingDB Entry DOI: 10.7270/Q2N58N21
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity measured against pig kidney aldehyde reductase using 3-pyridinecarboxaldehyde as substrate


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1.94E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50009777
PNG
((ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
Show InChI InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16462
PNG
(2-{3-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1H-i...)
Show SMILES OC(=O)Cn1cc(Cc2nc3ccc(Cl)cc3s2)c2ccccc12
Show InChI InChI=1S/C18H13ClN2O2S/c19-12-5-6-14-16(8-12)24-17(20-14)7-11-9-21(10-18(22)23)15-4-2-1-3-13(11)15/h1-6,8-9H,7,10H2,(H,22,23)
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 2.19E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of pig ALR1


Bioorg Med Chem 17: 1244-50 (2009)


Article DOI: 10.1016/j.bmc.2008.12.024
BindingDB Entry DOI: 10.7270/Q20Z734Z
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 2.32E+3n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/s2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine ALR1 Aldehyde reductase using DL-glyceraldehyde


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
Aldehyde reductase


(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 2.60E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
More data for this
Ligand-Target Pair
Aldehyde reductase


(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 2.60E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry


Bioorg Med Chem 20: 356-67 (2011)


Article DOI: 10.1016/j.bmc.2011.10.073
BindingDB Entry DOI: 10.7270/Q2N58MTG
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16483
PNG
(2-{6-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C18H10ClF3N2O2S/c19-9-1-2-10-8(6-24(7-15(25)26)13(10)4-9)3-14-23-17-16(22)11(20)5-12(21)18(17)27-14/h1-2,4-6H,3,7H2,(H,25,26)
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n/an/a 2.70E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
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


(Bos taurus)
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/an/an/a



Abbottabad University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV...


Bioorg Med Chem 26: 3731-3762 (2018)

More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16461
PNG
(2-(6-bromo-3-{[5-(trifluoromethyl)-1,3-benzothiazo...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cc(ccc3s2)C(F)(F)F)c2ccc(Br)cc12
Show InChI InChI=1S/C19H12BrF3N2O2S/c20-12-2-3-13-10(8-25(9-18(26)27)15(13)7-12)5-17-24-14-6-11(19(21,22)23)1-4-16(14)28-17/h1-4,6-8H,5,9H2,(H,26,27)
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldose reductase


(Bos taurus)
BDBM50251360
PNG
(CHEMBL4077795)
Show SMILES COc1ccc(cc1)C(=O)N(CC(O)=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c1-22-15-9-7-14(8-10-15)17(21)18(11-16(19)20)23-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for...


Bioorg Med Chem 25: 3068-3076 (2017)

More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50126791
PNG
(CHEMBL281442 | Cyano-[1-(4-methyl-benzyl)-2-oxo-2,...)
Show SMILES Cc1ccc(CN2C(=O)C(C(C#N)C(O)=O)c3ccccc23)cc1
Show InChI InChI=1/C19H16N2O3/c1-12-6-8-13(9-7-12)11-21-16-5-3-2-4-14(16)17(18(21)22)15(10-20)19(23)24/h2-9,15,17H,11H2,1H3,(H,23,24)
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n/an/a 3.57E+3n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 3.65E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against pig kidney aldehyde reductase in the presence of 1 uM compound with 3-pyridine carboxaldehyde as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine ALR1 Aldehyde reductase using DL-glyceraldehyde


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16465
PNG
(2-{3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-i...)
Show SMILES OC(=O)Cn1cc(Cc2nc3ccc(F)cc3s2)c2ccccc12
Show InChI InChI=1S/C18H13FN2O2S/c19-12-5-6-14-16(8-12)24-17(20-14)7-11-9-21(10-18(22)23)15-4-2-1-3-13(11)15/h1-6,8-9H,7,10H2,(H,22,23)
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n/an/a 4.50E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/s2
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n/an/a 4.60E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM16475
PNG
(2-{5-bromo-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Br)ccc12
Show InChI InChI=1S/C18H10BrF3N2O2S/c19-9-1-2-13-10(4-9)8(6-24(13)7-15(25)26)3-14-23-17-16(22)11(20)5-12(21)18(17)27-14/h1-2,4-6H,3,7H2,(H,25,26)
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n/an/a 4.70E+3n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (Human))
BDBM50363067
PNG
(CHEMBL1944858)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2c(F)cc(F)cc12
Show InChI InChI=1S/C20H16F2N2O2S/c21-13-8-15(22)18-14-6-7-23(10-12-4-2-1-3-5-12)20(27)19(14)24(11-17(25)26)16(18)9-13/h1-5,8-9H,6-7,10-11H2,(H,25,26)
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry


Bioorg Med Chem 20: 356-67 (2011)


Article DOI: 10.1016/j.bmc.2011.10.073
BindingDB Entry DOI: 10.7270/Q2N58MTG
More data for this
Ligand-Target Pair
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