BDBM16452 (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid::2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid::Alond::CHEMBL10372::Xedia::Zopolrestat

SMILES c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O

InChI Key InChIKey=BCSVCWVQNOXFGL-UHFFFAOYSA-N

Data  2 KI  30 IC50

PDB links: 21 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 16452   

TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 30nMAssay Description:Inhibition of human recombinant aldose reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 53nMAssay Description:Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction pretreated with 1M DMSO followed by compound addition by DMSO-perturb...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/11/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 43nMAssay Description:Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction pretreated with 0.7M DMSO followed by compound addition by DMSO-pertu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/11/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 38nMAssay Description:Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction pretreated with 0.3M DMSO followed by compound addition by DMSO-pertu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/11/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 2.10nMAssay Description:Inhibition of human placenta Aldose reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/21/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Rat)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 5nMAssay Description:Inhibition of Wistar rat lens aldose reductase 2More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 25nMAssay Description:Inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 3.10nMAssay Description:Inhibition of human placental aldose reductase using glyceraldehyde as substrate in presence of NADPHMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/27/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 3.10nMAssay Description:Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 1.90nMAssay Description:Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Rat)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 10nMAssay Description:Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glucose.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B10(Human)
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 2.36E+3nMAssay Description:Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/7/2013
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 27nMAssay Description:Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/7/2013
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member C21(Mouse)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 1.58E+5nMAssay Description:Inhibition of mouse recombinant AKR1C21More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2012
Entry Details Article
PubMed
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 4nMpH: 7.0 T: 2°CAssay Description:The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/2/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 1.90nMAssay Description:Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 9nMAssay Description:The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/2/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member A1(Human)
The Institute For Diabetes Discovery

LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 3.86E+4nMAssay Description:The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/2/2007
Entry Details Article
PubMed
TargetAldo-keto reductase family 1 member B10(Human)
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 620nMpH: 7.0Assay Description:The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/9/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 60nMpH: 7.0Assay Description:The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/9/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 3.10nMAssay Description:In vitro inhibitory activity against aldose reductase isolated from human placentaMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 4.80nMAssay Description:Inhibitory activity against aldose reductase isolated from human placentaMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Rat)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 41nMAssay Description:Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glyceraldehydeMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 3.10nMAssay Description:Inhibitory activity against aldose reductase enzymeMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/30/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B10(Human)
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 620nMAssay Description:Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyr...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/21/2010
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B7(Rat)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 49nMAssay Description:Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometryMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/29/2016
Entry Details Article
PubMed
TargetAldo-keto reductase family 1 member B1(Rat)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 5nMAssay Description:Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometryMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/29/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 60nMAssay Description:Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reducti...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/21/2010
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member A1(Human)
The Institute For Diabetes Discovery

LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 2.70E+3nMAssay Description:Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reductionMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/21/2010
Entry Details Article
PubMed
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataIC50: 36.4nMAssay Description:Inhibitory Activity against Human recombinant Aldose Reductase (wild type)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/25/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetLactoylglutathione lyase(Human)
Chengdu University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataKi:  1.20nMAssay Description:Inhibition of human Glyoxalase-1 using GSH and MGO as substrate by Dixon plot analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/25/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B1(Human)
Monash University

Curated by ChEMBL
LigandPNGBDBM16452((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Affinity DataKi:  19nMAssay Description:Compound was tested for the rate of reduction of glyceraldehyde by human placental aldose reductase.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)