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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50043840   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
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+


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
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+


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447071
PNG
(CHEMBL3112681 | US9328112, A20)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447061
PNG
(CHEMBL3112688 | US9328112, A53)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447058
PNG
(CHEMBL1308268 | US9328112, A70)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447059
PNG
(CHEMBL3112689 | US9328112, A64)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447069
PNG
(CHEMBL1492620 | US9328112, B37)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447073
PNG
(CHEMBL1493289 | US9328112, A21)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447060
PNG
(CHEMBL1607749 | US9328112, A62)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447072
PNG
(CHEMBL1890994 | US9328112, A24)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447062
PNG
(CHEMBL3112687 | US9328112, B27)
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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62169
PNG
(1-(4-methylphenyl)sulfonylbenzimidazole | 1-tosylb...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C14H12N2O2S/c1-11-6-8-12(9-7-11)19(17,18)16-10-15-13-4-2-3-5-14(13)16/h2-10H,1H3
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n/an/a 5.00E+4n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447076
PNG
(CHEMBL3112679 | US9328112, A5)
Show SMILES O=S(=O)(c1ccccc1)n1cnc2ccccc12
Show InChI InChI=1S/C13H10N2O2S/c16-18(17,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)15/h1-10H
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n/an/a>5.00E+4n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447067
PNG
(CHEMBL1372362 | US9328112, A13)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C20H15ClN2O2S/c21-16-10-12-17(13-11-16)26(24,25)23-19-9-5-4-8-18(19)22-20(23)14-15-6-2-1-3-7-15/h1-13H,14H2
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447075
PNG
(CHEMBL1729716 | US9328112, A16)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c1-11(19)17-12-6-8-13(9-7-12)22(20,21)18-10-16-14-4-2-3-5-15(14)18/h2-10H,1H3,(H,17,19)
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447074
PNG
(CHEMBL3112680 | US9328112, A67)
Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C17H18N2O2S/c1-13(2)11-14-7-9-15(10-8-14)22(20,21)19-12-18-16-5-3-4-6-17(16)19/h3-10,12-13H,11H2,1-2H3
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447070
PNG
(CHEMBL3112682 | US9328112, A22)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C16H15N3O3S/c1-11-17-15-5-3-4-6-16(15)19(11)23(21,22)14-9-7-13(8-10-14)18-12(2)20/h3-10H,1-2H3,(H,18,20)
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447068
PNG
(CHEMBL3112683)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1c(nc2ccccc12)C1CCCCC1
Show InChI InChI=1S/C19H19ClN2O2S/c20-15-10-12-16(13-11-15)25(23,24)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447065
PNG
(CHEMBL1561479 | US9328112, A47)
Show SMILES Cc1cc2ncn(c2cc1C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H13FN2O2S/c1-10-7-14-15(8-11(10)2)18(9-17-14)21(19,20)13-5-3-12(16)4-6-13/h3-9H,1-2H3
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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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447064
PNG
(CHEMBL3112685 | US9328112, A39)
Show SMILES COc1cc(F)ccc1S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C14H11FN2O3S/c1-20-13-8-10(15)6-7-14(13)21(18,19)17-9-16-11-4-2-3-5-12(11)17/h2-9H,1H3
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447063
PNG
(CHEMBL3112686 | US9328112, A30)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1Br
Show InChI InChI=1S/C14H10BrClN2O2S/c1-9-17-12-4-2-3-5-13(12)18(9)21(19,20)14-7-6-10(16)8-11(14)15/h2-8H,1H3
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447057
PNG
(CHEMBL1413180 | US9328112, A40)
Show SMILES COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13FN2O3S/c1-10-17-12-5-3-4-6-13(12)18(10)22(19,20)15-8-7-11(16)9-14(15)21-2/h3-9H,1-2H3
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447066
PNG
(CHEMBL3112684 | US9328112, A38)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1cnc2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O5S/c1-22-11-3-5-12(6-4-11)23(20,21)16-9-15-13-8-10(17(18)19)2-7-14(13)16/h2-9H,1H3
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n/an/a>1.00E+5n/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


J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair