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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aldose reductase (AR)' and Ligand = 'BDBM50049730'   
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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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PubMed
n/an/a 10n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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PubMed
n/an/a 21n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reducti...


Bioorg Med Chem 18: 2485-90 (2010)


Article DOI: 10.1016/j.bmc.2010.02.050
BindingDB Entry DOI: 10.7270/Q2K35TTH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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PubMed
n/an/a 85n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALR2 assessed as reduction in NADPH oxidation measured for 5 mins in presence of D,L-glyceraldehyde by spectrophotome...


Eur J Med Chem 125: 965-974 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.016
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
PDB

UniProtKB/SwissProt

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PubMed
n/an/a 100n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry


Bioorg Med Chem 20: 356-67 (2011)


Article DOI: 10.1016/j.bmc.2011.10.073
BindingDB Entry DOI: 10.7270/Q2N58MTG
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 1.25E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis


Bioorg Med Chem Lett 20: 5630-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.038
BindingDB Entry DOI: 10.7270/Q28052TK
More data for this
Ligand-Target Pair