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Found 69 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 3A1 (ALDH3A1)'   
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 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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82n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 1.5 mM NADP+


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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110n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 100 to 500 uM NADP+


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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200n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ALDH3A1-mediated benzaldehyde oxidation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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380n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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500n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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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1.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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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4.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109210
PNG
(CB29)
Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
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4.70E+3n/a 1.60E+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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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n/an/a 200n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447071
PNG
(CHEMBL3112681)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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n/an/a 300n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448793
PNG
(CHEMBL3128211)
Show SMILES O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)c2ccccc2C1=O
Show InChI InChI=1S/C21H21N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
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n/an/a 300n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 310n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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n/an/a 360n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448806
PNG
(CHEMBL3128209)
Show SMILES CCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3
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n/an/a 420n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 450n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 460n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62312
PNG
(2-methyl-1-(4-methylphenyl)sulfonyl-benzimidazole ...)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C15H14N2O2S/c1-11-7-9-13(10-8-11)20(18,19)17-12(2)16-14-5-3-4-6-15(14)17/h3-10H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447061
PNG
(CHEMBL3112688)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C15H13ClN2O2S/c1-10-9-12(7-8-13(10)16)21(19,20)18-11(2)17-14-5-3-4-6-15(14)18/h3-9H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447058
PNG
(CHEMBL1308268)
Show SMILES COc1cc(ccc1F)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13FN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3
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n/an/a 900n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447059
PNG
(CHEMBL3112689)
Show SMILES COc1cc(ccc1Cl)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13ClN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3
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n/an/a 900n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448799
PNG
(CHEMBL3128204)
Show SMILES O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O
Show InChI InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)23(20(19)25)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2
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n/an/a 930n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447069
PNG
(CHEMBL1492620)
Show SMILES CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O3S/c1-10(19)15-17-13-4-2-3-5-14(13)18(15)22(20,21)12-8-6-11(16)7-9-12/h2-9H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62170
PNG
(1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H10ClN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448794
PNG
(CHEMBL3128216)
Show SMILES COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1
Show InChI InChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


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



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448797
PNG
(CHEMBL3128213)
Show SMILES Fc1ccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)cc1
Show InChI InChI=1S/C20H20FN3O2/c21-16-7-5-15(6-8-16)13-22-9-11-23(12-10-22)14-24-18-4-2-1-3-17(18)19(25)20(24)26/h1-8H,9-14H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447073
PNG
(CHEMBL1493289)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H9ClN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448800
PNG
(CHEMBL467080)
Show SMILES CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1
Show InChI InChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448791
PNG
(CHEMBL467081)
Show SMILES O=C1N(CN2CCN(CN3C(=O)C(=O)c4ccccc34)C2)c2ccccc2C1=O
Show InChI InChI=1S/C21H18N4O4/c26-18-14-5-1-3-7-16(14)24(20(18)28)12-22-9-10-23(11-22)13-25-17-8-4-2-6-15(17)19(27)21(25)29/h1-8H,9-13H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448795
PNG
(CHEMBL3128215)
Show SMILES Clc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1
Show InChI InChI=1S/C20H20ClN3O2/c21-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-24-18-7-2-1-6-17(18)19(25)20(24)26/h1-7,12H,8-11,13-14H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448798
PNG
(CHEMBL3128217)
Show SMILES Fc1ccccc1CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1
Show InChI InChI=1S/C20H20FN3O2/c21-17-7-3-1-5-15(17)13-22-9-11-23(12-10-22)14-24-18-8-4-2-6-16(18)19(25)20(24)26/h1-8H,9-14H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448796
PNG
(CHEMBL3128214)
Show SMILES Fc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1
Show InChI InChI=1S/C20H20FN3O2/c21-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-24-18-7-2-1-6-17(18)19(25)20(24)26/h1-7,12H,8-11,13-14H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447060
PNG
(CHEMBL1607749)
Show SMILES COc1ccc(cc1C)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C16H16N2O3S/c1-11-10-13(8-9-16(11)21-3)22(19,20)18-12(2)17-14-6-4-5-7-15(14)18/h4-10H,1-3H3
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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 ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447072
PNG
(CHEMBL1890994)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H9FN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H
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n/an/a 2.10E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447062
PNG
(CHEMBL3112687)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H8F2N2O2S/c14-10-6-5-9(7-11(10)15)20(18,19)17-8-16-12-3-1-2-4-13(12)17/h1-8H
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n/an/a 4.20E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 7.70E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109218
PNG
(CB29 (derivative 8))
Show SMILES Cc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1F
Show InChI InChI=1S/C14H13FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3
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n/an/a 1.08E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 1.10E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 1.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109215
PNG
(CB29 (derivative 5))
Show SMILES CN(C)c1ccc(Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H14F3N3O4S/c1-20(2)11-5-3-10(4-6-11)19-13-8-7-12(9-14(13)21(22)23)26(24,25)15(16,17)18/h3-9,19H,1-2H3
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n/an/a 1.70E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 1.80E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 1.96E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109221
PNG
(CB29 (derivative 11))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC(F)F)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H13F2N3O5S/c1-17-25(22,23)11-6-7-12(13(8-11)19(20)21)18-9-2-4-10(5-3-9)24-14(15)16/h2-8,14,17-18H,1H3
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n/an/a 2.47E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109229
PNG
(CB29 (derivative 19))
Show SMILES CC(C)NS(=O)(=O)c1ccc(NC2CCN(CC(=O)Nc3ccccc3)CC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H29N5O5S/c1-16(2)25-33(31,32)19-8-9-20(21(14-19)27(29)30)23-18-10-12-26(13-11-18)15-22(28)24-17-6-4-3-5-7-17/h3-9,14,16,18,23,25H,10-13,15H2,1-2H3,(H,24,28)
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n/an/a 2.56E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109211
PNG
(CB29 (derivative 2))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H12FN3O4S/c1-15-22(20,21)11-6-7-12(13(8-11)17(18)19)16-10-4-2-9(14)3-5-10/h2-8,15-16H,1H3
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n/an/a 2.60E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109219
PNG
(CB29 (derivative 9))
Show SMILES CC(C)NS(=O)(=O)c1ccc(Nc2cccc(NC3CC3)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H22N4O4S/c1-12(2)21-27(25,26)16-8-9-17(18(11-16)22(23)24)20-15-5-3-4-14(10-15)19-13-6-7-13/h3-5,8-13,19-21H,6-7H2,1-2H3
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n/an/a 2.63E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109227
PNG
(CB29 (derivative 17))
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H16N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
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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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109228
PNG
(CB29 (derivative 18))
Show SMILES CC(C)NS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O4S/c1-12(2)20-26(24,25)16-8-9-17(18(11-16)21(22)23)19-15-7-6-13-4-3-5-14(13)10-15/h6-12,19-20H,3-5H2,1-2H3
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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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109220
PNG
(CB29 (derivative 10))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O5S/c1-15-23(20,21)12-7-8-13(14(9-12)17(18)19)16-10-3-5-11(22-2)6-4-10/h3-9,15-16H,1-2H3
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n/an/a 3.17E+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...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109216
PNG
(CB29 (derivative 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
PDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
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n/an/a 4.00E+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...


Citation and Details
More data for this
Ligand-Target Pair
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