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PubMed code 22104435

Compile data set for download or QSAR
Found 54 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
Aldose reductase (AR)


(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 100n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363064
PNG
(CHEMBL1944855)
Show SMILES COc1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
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n/an/a 150n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363053
PNG
(CHEMBL1944862)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27)
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n/an/a 170n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363066
PNG
(CHEMBL1944857)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2c(Cl)cc(Cl)cc12
Show InChI InChI=1S/C20H16Cl2N2O2S/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 190n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363063
PNG
(CHEMBL1944854)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(I)ccc12
Show InChI InChI=1S/C20H17IN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 190n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363065
PNG
(CHEMBL1944856)
Show SMILES CC(C)c1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C23H24N2O2S/c1-15(2)17-8-9-20-19(12-17)18-10-11-24(13-16-6-4-3-5-7-16)23(28)22(18)25(20)14-21(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)
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n/an/a 200n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363070
PNG
(CHEMBL1944861)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(O)ccc12
Show InChI InChI=1S/C20H18N2O3S/c23-14-6-7-17-16(10-14)15-8-9-21(11-13-4-2-1-3-5-13)20(26)19(15)22(17)12-18(24)25/h1-7,10,23H,8-9,11-12H2,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363054
PNG
(CHEMBL1946959)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
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n/an/a 220n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363055
PNG
(CHEMBL1946960)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C20H17FN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 230n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363061
PNG
(CHEMBL1946966)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccc(Cl)cc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 240n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363057
PNG
(CHEMBL1946962)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3F)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C20H15BrF2N2O2S/c21-12-2-1-11(16(23)7-12)9-24-6-5-14-15-8-13(22)3-4-17(15)25(10-18(26)27)19(14)20(24)28/h1-4,7-8H,5-6,9-10H2,(H,26,27)
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n/an/a 280n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363060
PNG
(CHEMBL1946965)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Br)ccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 320n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(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 330n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363062
PNG
(CHEMBL1944853)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 350n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363069
PNG
(CHEMBL1944860)
Show SMILES OC(=O)Cn1c2c(CCN(CCc3ccccc3)C2=S)c2c(F)cc(F)cc12
Show InChI InChI=1S/C21H18F2N2O2S/c22-14-10-16(23)19-15-7-9-24(8-6-13-4-2-1-3-5-13)21(28)20(15)25(12-18(26)27)17(19)11-14/h1-5,10-11H,6-9,12H2,(H,26,27)
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n/an/a 400n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(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 480n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363072
PNG
(CHEMBL1944852)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3F)C2=S)c2ccccc12
Show InChI InChI=1S/C20H16BrFN2O2S/c21-13-6-5-12(16(22)9-13)10-23-8-7-15-14-3-1-2-4-17(14)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26)
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n/an/a 680n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363059
PNG
(CHEMBL1946964)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25)
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n/an/a 850n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(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 1.30E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363061
PNG
(CHEMBL1946966)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccc(Cl)cc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363063
PNG
(CHEMBL1944854)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(I)ccc12
Show InChI InChI=1S/C20H17IN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363060
PNG
(CHEMBL1946965)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Br)ccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363062
PNG
(CHEMBL1944853)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363056
PNG
(CHEMBL1946961)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(cc3)C(F)(F)F)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C21H16F4N2O2S/c22-14-5-6-17-16(9-14)15-7-8-26(20(30)19(15)27(17)11-18(28)29)10-12-1-3-13(4-2-12)21(23,24)25/h1-6,9H,7-8,10-11H2,(H,28,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363057
PNG
(CHEMBL1946962)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3F)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C20H15BrF2N2O2S/c21-12-2-1-11(16(23)7-12)9-24-6-5-14-15-8-13(22)3-4-17(15)25(10-18(26)27)19(14)20(24)28/h1-4,7-8H,5-6,9-10H2,(H,26,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363069
PNG
(CHEMBL1944860)
Show SMILES OC(=O)Cn1c2c(CCN(CCc3ccccc3)C2=S)c2c(F)cc(F)cc12
Show InChI InChI=1S/C21H18F2N2O2S/c22-14-10-16(23)19-15-7-9-24(8-6-13-4-2-1-3-5-13)21(28)20(15)25(12-18(26)27)17(19)11-14/h1-5,10-11H,6-9,12H2,(H,26,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363070
PNG
(CHEMBL1944861)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(O)ccc12
Show InChI InChI=1S/C20H18N2O3S/c23-14-6-7-17-16(10-14)15-8-9-21(11-13-4-2-1-3-5-13)20(26)19(15)22(17)12-18(24)25/h1-7,10,23H,8-9,11-12H2,(H,24,25)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363064
PNG
(CHEMBL1944855)
Show SMILES COc1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363055
PNG
(CHEMBL1946960)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C20H17FN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363065
PNG
(CHEMBL1944856)
Show SMILES CC(C)c1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C23H24N2O2S/c1-15(2)17-8-9-20-19(12-17)18-10-11-24(13-16-6-4-3-5-7-16)23(28)22(18)25(20)14-21(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363058
PNG
(CHEMBL1946963)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(cc3)C(F)(F)F)C2=S)c2ccccc12
Show InChI InChI=1S/C21H17F3N2O2S/c22-21(23,24)14-7-5-13(6-8-14)11-25-10-9-16-15-3-1-2-4-17(15)26(12-18(27)28)19(16)20(25)29/h1-8H,9-12H2,(H,27,28)
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363072
PNG
(CHEMBL1944852)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3F)C2=S)c2ccccc12
Show InChI InChI=1S/C20H16BrFN2O2S/c21-13-6-5-12(16(22)9-13)10-23-8-7-15-14-3-1-2-4-17(14)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26)
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363054
PNG
(CHEMBL1946959)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363059
PNG
(CHEMBL1946964)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25)
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n/an/a 5.90E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363066
PNG
(CHEMBL1944857)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2c(Cl)cc(Cl)cc12
Show InChI InChI=1S/C20H16Cl2N2O2S/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 6.10E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
BDBM50363054
PNG
(CHEMBL1946959)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
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n/an/a 9.50E+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))
BDBM50363066
PNG
(CHEMBL1944857)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2c(Cl)cc(Cl)cc12
Show InChI InChI=1S/C20H16Cl2N2O2S/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 1.00E+4n/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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363056
PNG
(CHEMBL1946961)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(cc3)C(F)(F)F)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C21H16F4N2O2S/c22-14-5-6-17-16(9-14)15-7-8-26(20(30)19(15)27(17)11-18(28)29)10-12-1-3-13(4-2-12)21(23,24)25/h1-6,9H,7-8,10-11H2,(H,28,29)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
BDBM50363063
PNG
(CHEMBL1944854)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(I)ccc12
Show InChI InChI=1S/C20H17IN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.10E+4n/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))
BDBM50363060
PNG
(CHEMBL1946965)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Br)ccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.10E+4n/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))
BDBM50363064
PNG
(CHEMBL1944855)
Show SMILES COc1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
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n/an/a 1.20E+4n/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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363058
PNG
(CHEMBL1946963)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(cc3)C(F)(F)F)C2=S)c2ccccc12
Show InChI InChI=1S/C21H17F3N2O2S/c22-21(23,24)14-7-5-13(6-8-14)11-25-10-9-16-15-3-1-2-4-17(15)26(12-18(27)28)19(16)20(25)29/h1-8H,9-12H2,(H,27,28)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
BDBM50363059
PNG
(CHEMBL1946964)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(Br)cc3)C2=S)c2ccccc12
Show InChI InChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25)
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n/an/a 1.40E+4n/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))
BDBM50363062
PNG
(CHEMBL1944853)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(Cl)ccc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.50E+4n/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))
BDBM50363065
PNG
(CHEMBL1944856)
Show SMILES CC(C)c1ccc2n(CC(O)=O)c3c(CCN(Cc4ccccc4)C3=S)c2c1
Show InChI InChI=1S/C23H24N2O2S/c1-15(2)17-8-9-20-19(12-17)18-10-11-24(13-16-6-4-3-5-7-16)23(28)22(18)25(20)14-21(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)
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n/an/a 1.60E+4n/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))
BDBM50363055
PNG
(CHEMBL1946960)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(F)ccc12
Show InChI InChI=1S/C20H17FN2O2S/c21-14-6-7-17-16(10-14)15-8-9-22(11-13-4-2-1-3-5-13)20(26)19(15)23(17)12-18(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 1.90E+4n/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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363068
PNG
(CHEMBL1944859)
Show SMILES OC(=O)Cn1c2c(CCN(C2=S)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C19H16N2O2S/c22-17(23)12-21-16-9-5-4-8-14(16)15-10-11-20(19(24)18(15)21)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,23)
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
BDBM50363061
PNG
(CHEMBL1946966)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2ccc(Cl)cc12
Show InChI InChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25)
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n/an/a 2.10E+4n/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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363068
PNG
(CHEMBL1944859)
Show SMILES OC(=O)Cn1c2c(CCN(C2=S)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C19H16N2O2S/c22-17(23)12-21-16-9-5-4-8-14(16)15-10-11-20(19(24)18(15)21)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,23)
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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50363053
PNG
(CHEMBL1944862)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27)
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50363071
PNG
(CHEMBL1946958)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccc(F)cc3)C2=O)c2cc(F)ccc12
Show InChI InChI=1S/C20H16F2N2O3/c21-13-3-1-12(2-4-13)10-23-8-7-15-16-9-14(22)5-6-17(16)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26)
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n/an/a 4.86E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde 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))
BDBM50363053
PNG
(CHEMBL1944862)
Show SMILES OC(=O)Cn1c2c(CCN(Cc3ccccc3)C2=S)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27)
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n/an/a 5.30E+4n/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
* indicates data uncertainty>20%