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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1'   
Target
(Institution)
LigandTarget
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 dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065933
PNG
(CHEMBL420451 | N-Hydroxy-N-phenyl-benzenesulfonami...)
Show SMILES ON(c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H11NO3S/c14-13(11-7-3-1-4-8-11)17(15,16)12-9-5-2-6-10-12/h1-10,14H
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n/an/a 1.66E+3n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065935
PNG
(CHEMBL98797 | NOB | Nitrosobenzene (Substrate 1) |...)
Show SMILES O=Nc1ccccc1
Show InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
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n/an/a 2.50E+3n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065928
PNG
(CHEMBL101776 | methyl (methoxycarbonyl)oxy(methyls...)
Show SMILES COC(=O)ON(C(=O)OC)S(C)(=O)=O
Show InChI InChI=1S/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3
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n/an/a 2.09E+4n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50035002
PNG
(CHEMBL299785 | ethyl (4-chlorophenyl)sulfonyl[(eth...)
Show SMILES CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H14ClNO7S/c1-3-19-11(15)14(21-12(16)20-4-2)22(17,18)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50003041
PNG
(CHEMBL121472 | N-(benzoyloxy)-N-cyanobenzamide)
Show SMILES O=C(ON(C#N)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H10N2O3/c16-11-17(14(18)12-7-3-1-4-8-12)20-15(19)13-9-5-2-6-10-13/h1-10H
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast alcohol dehydrogenase


J Med Chem 35: 3648-52 (1992)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065932
PNG
(CHEMBL99050 | ethyl (ethoxycarbonyl)oxy(methylsulf...)
Show SMILES CCOC(=O)ON(C(=O)OCC)S(C)(=O)=O
Show InChI InChI=1S/C7H13NO7S/c1-4-13-6(9)8(16(3,11)12)15-7(10)14-5-2/h4-5H2,1-3H3
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n/an/a 3.56E+4n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065929
PNG
(CHEMBL99229 | N-Acetoxy-N-phenyl-benzenesulfonamid...)
Show SMILES CC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H13NO4S/c1-12(16)19-15(13-8-4-2-5-9-13)20(17,18)14-10-6-3-7-11-14/h2-11H,1H3
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n/an/a 3.60E+4n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065926
PNG
(CHEMBL98696 | N-[(methoxycarbonyl)oxy]-N-phenylben...)
Show SMILES COC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H13NO5S/c1-19-14(16)20-15(12-8-4-2-5-9-12)21(17,18)13-10-6-3-7-11-13/h2-11H,1H3
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n/an/a 3.83E+4n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50034998
PNG
(CHEMBL55595 | Formic acid ethyl ester)
Show SMILES COC(=O)ON(C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H10ClNO7S/c1-17-9(13)12(19-10(14)18-2)20(15,16)8-5-3-7(11)4-6-8/h3-6H,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50003042
PNG
(CHEMBL331385 | N-Acetoxy-N-acetyl-4-chloro-benzene...)
Show SMILES CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H10ClNO5S/c1-7(13)12(17-8(2)14)18(15,16)10-5-3-9(11)4-6-10/h3-6H,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast alcohol dehydrogenase


J Med Chem 35: 3648-52 (1992)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM11372
PNG
(CHEMBL55310 | Hydroxysulfonamide 53 | N-hydroxyben...)
Show SMILES ONS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H
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n/an/a 4.80E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1865-71 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50035003
PNG
(CHEMBL294687 | Carbonic acid ethyl ester 1,1,3-tri...)
Show SMILES CCOC(=O)ON1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C10H9NO6S/c1-2-16-10(13)17-11-9(12)7-5-3-4-6-8(7)18(11,14)15/h3-6H,2H2,1H3
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n/an/a 5.60E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065936
PNG
(CHEMBL98942 | N-[(ethoxycarbonyl)oxy]-N-phenylbenz...)
Show SMILES CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H15NO5S/c1-2-20-15(17)21-16(13-9-5-3-6-10-13)22(18,19)14-11-7-4-8-12-14/h3-12H,2H2,1H3
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n/an/a 6.43E+4n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50081534
PNG
(CHEMBL421281 | ethyl [(diethylamino)carbonyl]oxy(p...)
Show SMILES CCOC(=O)N(OC(=O)N(CC)CC)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H20N2O6S/c1-4-15(5-2)13(17)22-16(14(18)21-6-3)23(19,20)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
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n/an/a 1.69E+5n/an/an/an/an/an/a



VA Medical Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against yeast Alcohol dehydrogenase


J Med Chem 42: 4016-20 (1999)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50034999
PNG
(CHEMBL55416 | Carbonic acid 1,3-dioxo-1,3-dihydro-...)
Show SMILES CCOC(=O)ON1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C11H9NO5/c1-2-16-11(15)17-12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
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n/an/a 1.70E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM11365
PNG
(CHEMBL98328 | Hydroxysulfonamide 46 | N-hydroxymet...)
Show SMILES CS(=O)(=O)NO
Show InChI InChI=1S/CH5NO3S/c1-6(4,5)2-3/h2-3H,1H3
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n/an/a 1.80E+5n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50034996
PNG
(Acetic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-be...)
Show SMILES CC(=O)ON1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c1-6(11)15-10-9(12)7-4-2-3-5-8(7)16(10,13)14/h2-5H,1H3
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n/an/a 2.40E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1865-71 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50035001
PNG
(CHEMBL53508 | Carbonic acid benzotriazol-1-yl este...)
Show SMILES CCOC(=O)On1nnc2ccccc12
Show InChI InChI=1S/C9H9N3O3/c1-2-14-9(13)15-12-8-6-4-3-5-7(8)10-11-12/h3-6H,2H2,1H3
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n/an/a 2.70E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50035004
PNG
(CHEMBL56060 | Carbonic acid 2,5-dioxo-pyrrolidin-1...)
Show SMILES CCOC(=O)ON1C(=O)CCC1=O
Show InChI InChI=1S/C7H9NO5/c1-2-12-7(11)13-8-5(9)3-4-6(8)10/h2-4H2,1H3
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n/an/a 5.70E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50035000
PNG
(CHEMBL55517 | Dicarbonic acid diethyl ester | Diet...)
Show SMILES CCOC(=O)OC(=O)OCC
Show InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
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n/an/a 7.40E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1872-6 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065931
PNG
(CHEMBL97966 | N-Methoxy-N-phenyl-benzenesulfonamid...)
Show SMILES CON(c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C13H13NO3S/c1-17-14(12-8-4-2-5-9-12)18(15,16)13-10-6-3-7-11-13/h2-11H,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065927
PNG
(CHEMBL318140 | methyl methoxy(methylsulfonyl)carba...)
Show SMILES CON(C(=O)OC)S(C)(=O)=O
Show InChI InChI=1S/C4H9NO5S/c1-9-4(6)5(10-2)11(3,7)8/h1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065934
PNG
(2,2,2-Trifluoro-N-hydroxy-N-phenyl-acetamide | CHE...)
Show SMILES ON(C(=O)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C8H6F3NO2/c9-8(10,11)7(13)12(14)6-4-2-1-3-5-6/h1-5,14H
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n/an/a>1.00E+6n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50034997
PNG
(2-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d...)
Show SMILES ON1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C7H5NO4S/c9-7-5-3-1-2-4-6(5)13(11,12)8(7)10/h1-4,10H
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibition against yeast Alcohol dehydrogenase


J Med Chem 38: 1865-71 (1995)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Rattus norvegicus)
BDBM50065930
PNG
(CHEMBL95922 | N-Acetoxy-N-acetyl-methanesulfonamid...)
Show SMILES CC(=O)ON(C(C)=O)S(C)(=O)=O
Show InChI InChI=1S/C5H9NO5S/c1-4(7)6(11-5(2)8)12(3,9)10/h1-3H3
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n/an/a 1.00E+6n/an/an/an/an/an/a



St. Cloud State University; and the Department of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against yeast aldehyde dehydrogenase(AIDH)


Citation and Details
More data for this
Ligand-Target Pair