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There are 27 purchasable compounds for target: Aldehyde dehydrogenase, cytosolic

Wt: 246.2
BDBM22841
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Wt: 237.2
BDBM22794
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Wt: 442.5
BDBM30972
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Wt: 263.2
BDBM47902
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Wt: 265.3
BDBM47880
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Wt: 444.9
BDBM65735
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Wt: 288.2
BDBM109226
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Wt: 422.5
BDBM109216
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Wt: 377.4
BDBM109222
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Wt: 406.4
BDBM109223
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Wt: 434.5
BDBM109224
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Wt: 271.6
BDBM50133625
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Wt: 330.1
BDBM50448802
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Wt: 285.7
BDBM50448803
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Wt: 251.2
BDBM50448804
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Displayed 1 to 15 (of 45 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 22841,22794,30972,47902,47880,65735,109226,109216,109222,109223,109224,50133625,50448802,50448803,50448804   
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 dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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720n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...


J Med Chem 58: 1964-75 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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800n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...


J Med Chem 58: 1964-75 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM47880
PNG
(1-(3-phenylpropyl)indole-2,3-dione | 1-(3-phenylpr...)
Show SMILES O=C1N(CCCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H15NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
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n/an/a 50n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448802
PNG
(CHEMBL3128207)
Show SMILES Brc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448803
PNG
(CHEMBL3128206)
Show SMILES Clc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12ClNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 90n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448804
PNG
(CHEMBL3128205)
Show SMILES O=C1N(CCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
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n/an/a 70n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50133625
PNG
(1-Benzyl-5-chloro-1H-indole-2,3-dione | CHEMBL3366...)
Show SMILES Clc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H10ClNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 60n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/a 20n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109216
PNG
(CB29 (derivative 6) | US9320722, 6)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
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n/an/a 3.20E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109222
PNG
(CB29 (derivative 12))
Show SMILES CC(C)C(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H19N3O5S/c1-11(2)17(21)19-13-6-4-12(5-7-13)18-15-9-8-14(26(3,24)25)10-16(15)20(22)23/h4-11,18H,1-3H3,(H,19,21)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109223
PNG
(CB29 (derivative 13))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H,21,23)
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n/an/a 1.16E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109224
PNG
(CB29 (derivative 14) | US9320722, 14)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109226
PNG
(CB29 (derivative 16))
Show SMILES CC(Nc1ccc(cc1[N+]([O-])=O)S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N2O6S/c1-6(10(13)14)11-8-4-3-7(19(2,17)18)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM65735
PNG
(7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methy...)
Show SMILES CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H29ClN6O2/c1-4-5-9-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-10-12-28(13-11-27)17-8-6-7-16(23)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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n/an/a 800n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109216
PNG
(CB29 (derivative 6) | US9320722, 6)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
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US Patent
n/an/a 3.20E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109224
PNG
(CB29 (derivative 14) | US9320722, 14)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)
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US Patent
n/an/a 8.30E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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n/an/a 2.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM47902
PNG
(1-[(2E)-3-phenylprop-2-enyl]-1H-indole-2,3-dione |...)
Show SMILES O=C1N(C\C=C\c2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+
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n/an/a 70n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair