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Found 7 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 3A1 (ALDH3A1)' and Ligand = 'BDBM50447056'   
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)

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)

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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US Patent
200n/an/an/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...


Citation and Details
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
PDB

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US Patent
200n/an/an/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...


Citation and Details
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
PDB

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PubMed
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)

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
PDB

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CHEMBL
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PC sid
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UniChem

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US Patent
n/an/a 200n/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...


Citation and Details
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
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)