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Compile Data Set for Download or QSAR

Found 68 hits of ic50 data for polymerid = 1729   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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=1S/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-/m1/s1
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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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m0/s1
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m0/s1
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a6.637



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...


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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/a6.637



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...


Citation and Details
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/a6.637



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...


Citation and Details
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/a6.637



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...


Citation and Details
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=1S/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-/m0/s1
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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


Citation and Details
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/a6.637



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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16478
PNG
(2-[5-(benzyloxy)-3-[(4,5,7-trifluoro-1,3-benzothia...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc12
Show InChI InChI=1S/C25H17F3N2O3S/c26-18-10-19(27)25-24(23(18)28)29-21(34-25)8-15-11-30(12-22(31)32)20-7-6-16(9-17(15)20)33-13-14-4-2-1-3-5-14/h1-7,9-11H,8,12-13H2,(H,31,32)
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n/an/a 4.80E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16460
PNG
(2-(5-chloro-3-{[5-(trifluoromethyl)-1,3-benzothiaz...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cc(ccc3s2)C(F)(F)F)c2cc(Cl)ccc12
Show InChI InChI=1S/C19H12ClF3N2O2S/c20-12-2-3-15-13(7-12)10(8-25(15)9-18(26)27)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 4.90E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16468
PNG
(2-{3-[(4,6-difluoro-1,3-benzothiazol-2-yl)methyl]-...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)cc(F)cc3s2)c2ccccc12
Show InChI InChI=1S/C18H12F2N2O2S/c19-11-6-13(20)18-15(7-11)25-16(21-18)5-10-8-22(9-17(23)24)14-4-2-1-3-12(10)14/h1-4,6-8H,5,9H2,(H,23,24)
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n/an/a 5.10E+3n/an/an/an/a6.637



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...


Citation and Details
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=1S/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-/m0/s1
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n/an/a 5.40E+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


Citation and Details
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=1S/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-/m0/s1
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n/an/a 5.40E+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)

More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16458
PNG
(2-(3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]m...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cc(ccc3s2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C19H13F3N2O2S/c20-19(21,22)12-5-6-16-14(8-12)23-17(27-16)7-11-9-24(10-18(25)26)15-4-2-1-3-13(11)15/h1-6,8-9H,7,10H2,(H,25,26)
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n/an/a 5.60E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16486
PNG
(2-{6-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(cc12)-c1ccccc1
Show InChI InChI=1S/C24H15F3N2O2S/c25-17-10-18(26)24-23(22(17)27)28-20(32-24)9-15-11-29(12-21(30)31)19-8-14(6-7-16(15)19)13-4-2-1-3-5-13/h1-8,10-11H,9,12H2,(H,30,31)
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n/an/a 6.10E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16464
PNG
(2-{3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-i...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cc(F)ccc3s2)c2ccccc12
Show InChI InChI=1S/C18H13FN2O2S/c19-12-5-6-16-14(8-12)20-17(24-16)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 6.40E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16495
PNG
(2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methy...)
Show SMILES CC(C(O)=O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C19H13F3N2O2S/c1-9(19(25)26)24-8-10(11-4-2-3-5-14(11)24)6-15-23-17-16(22)12(20)7-13(21)18(17)27-15/h2-5,7-9H,6H2,1H3,(H,25,26)
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n/an/a 6.50E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16488
PNG
(2-{7-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(F)c12
Show InChI InChI=1S/C18H10F4N2O2S/c19-10-3-1-2-9-8(6-24(17(9)10)7-14(25)26)4-13-23-16-15(22)11(20)5-12(21)18(16)27-13/h1-3,5-6H,4,7H2,(H,25,26)
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n/an/a 7.00E+3n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16482
PNG
(2-{6-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(F)cc12
Show InChI InChI=1S/C18H10F4N2O2S/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 7.50E+3n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 9.90E+3n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16480
PNG
(2-{5-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(ccc12)-c1ccccc1
Show InChI InChI=1S/C24H15F3N2O2S/c25-17-10-18(26)24-23(22(17)27)28-20(32-24)9-15-11-29(12-21(30)31)19-7-6-14(8-16(15)19)13-4-2-1-3-5-13/h1-8,10-11H,9,12H2,(H,30,31)
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n/an/a 1.00E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16459
PNG
(2-(5-methyl-3-{[5-(trifluoromethyl)-1,3-benzothiaz...)
Show SMILES Cc1ccc2n(CC(O)=O)cc(Cc3nc4cc(ccc4s3)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H15F3N2O2S/c1-11-2-4-16-14(6-11)12(9-25(16)10-19(26)27)7-18-24-15-8-13(20(21,22)23)3-5-17(15)28-18/h2-6,8-9H,7,10H2,1H3,(H,26,27)
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n/an/a 1.02E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16493
PNG
(2-{3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)eth...)
Show SMILES OC(=O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C19H13F3N2O2S/c20-12-7-13(21)19-18(17(12)22)23-15(27-19)6-5-10-8-24(9-16(25)26)14-4-2-1-3-11(10)14/h1-4,7-8H,5-6,9H2,(H,25,26)
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n/an/a 1.10E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16479
PNG
(2-{5-phenoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc12
Show InChI InChI=1S/C24H15F3N2O3S/c25-17-10-18(26)24-23(22(17)27)28-20(33-24)8-13-11-29(12-21(30)31)19-7-6-15(9-16(13)19)32-14-4-2-1-3-5-14/h1-7,9-11H,8,12H2,(H,30,31)
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n/an/a 1.10E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16463
PNG
(2-{3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-i...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc12
Show InChI InChI=1S/C18H13FN2O2S/c19-13-5-3-7-15-18(13)20-16(24-15)8-11-9-21(10-17(22)23)14-6-2-1-4-12(11)14/h1-7,9H,8,10H2,(H,22,23)
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n/an/a 1.10E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16473
PNG
(2-{5-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Cl)ccc12
Show InChI InChI=1S/C18H10ClF3N2O2S/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 1.10E+4n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16485
PNG
(2-{6-methoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-...)
Show SMILES COc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(O)=O)c2c1
Show InChI InChI=1S/C19H13F3N2O3S/c1-27-10-2-3-11-9(7-24(8-16(25)26)14(11)5-10)4-15-23-18-17(22)12(20)6-13(21)19(18)28-15/h2-3,5-7H,4,8H2,1H3,(H,25,26)
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n/an/a 1.20E+4n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16470
PNG
(2-{2-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES Cc1c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc2n1CC(O)=O
Show InChI InChI=1S/C19H13F3N2O2S/c1-9-11(10-4-2-3-5-14(10)24(9)8-16(25)26)6-15-23-18-17(22)12(20)7-13(21)19(18)27-15/h2-5,7H,6,8H2,1H3,(H,25,26)
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n/an/a 1.30E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16484
PNG
(2-{6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(O)=O)c2c1
Show InChI InChI=1S/C19H13F3N2O2S/c1-9-2-3-11-10(7-24(8-16(25)26)14(11)4-9)5-15-23-18-17(22)12(20)6-13(21)19(18)27-15/h2-4,6-7H,5,8H2,1H3,(H,25,26)
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n/an/a 1.30E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16467
PNG
(2-{3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc12
Show InChI InChI=1S/C18H12F2N2O2S/c19-12-6-14-16(7-13(12)20)25-17(21-14)5-10-8-22(9-18(23)24)15-4-2-1-3-11(10)15/h1-4,6-8H,5,9H2,(H,23,24)
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n/an/a 1.30E+4n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16472
PNG
(2-{4-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2c(Cl)cccc12
Show InChI InChI=1S/C18H10ClF3N2O2S/c19-9-2-1-3-12-15(9)8(6-24(12)7-14(25)26)4-13-23-17-16(22)10(20)5-11(21)18(17)27-13/h1-3,5-6H,4,7H2,(H,25,26)
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n/an/a 1.40E+4n/an/an/an/a6.637



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...


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16471
PNG
(2-{2-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1c(c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C24H15F3N2O2S/c25-16-11-17(26)24-22(21(16)27)28-19(32-24)10-15-14-8-4-5-9-18(14)29(12-20(30)31)23(15)13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,30,31)
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n/an/a 1.60E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16490
PNG
(2-{7-bromo-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Br)c12
Show InChI InChI=1S/C18H10BrF3N2O2S/c19-10-3-1-2-9-8(6-24(17(9)10)7-14(25)26)4-13-23-16-15(22)11(20)5-12(21)18(16)27-13/h1-3,5-6H,4,7H2,(H,25,26)
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n/an/a 1.80E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16466
PNG
(2-{3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-i...)
Show SMILES OC(=O)Cn1cc(Cc2nc3cccc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C18H13FN2O2S/c19-13-5-3-6-14-18(13)24-16(20-14)8-11-9-21(10-17(22)23)15-7-2-1-4-12(11)15/h1-7,9H,8,10H2,(H,22,23)
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n/an/a 1.80E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))
BDBM16489
PNG
(2-{7-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Cl)c12
Show InChI InChI=1S/C18H10ClF3N2O2S/c19-10-3-1-2-9-8(6-24(17(9)10)7-14(25)26)4-13-23-16-15(22)11(20)5-12(21)18(16)27-13/h1-3,5-6H,4,7H2,(H,25,26)
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PubMed
n/an/a 1.90E+4n/an/an/an/a6.637



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...


Citation and Details
More data for this
Ligand-Target Pair
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