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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 3A1 (ALDH3A1)' and Ligand = 'BDBM22794'   
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))
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
PDB

KEGG

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PC sid
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Article
PubMed
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


J Med Chem 57: 714-22 (2014)

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
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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+


J Med Chem 57: 714-22 (2014)

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
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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 ...


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair