BDBM16314 2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid::Alredase::CHEMBL436::N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine::Tolrestat

SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O

InChI Key InChIKey=LUBHDINQXIHVLS-UHFFFAOYSA-N

Data  2 KI  42 IC50  1 ITC

PDB links: 7 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 16314   

TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  1nMpH: 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
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  950nMAssay Description:In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  540nMAssay Description:Inhibition of aldose reductase (or polyol accumulation) in isolated rat sciatic nerve by compound at 10e-5 M concentrationMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Sus scrofa)
Dainippon Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  15nMAssay Description:In vitro inhibitory activity against aldose reductase in porcine lens.More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  50nMAssay Description:In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  50nMAssay Description:Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lensMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  50nMAssay Description:In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  400nMAssay Description:In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determinedMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Sus scrofa)
Dainippon Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  1.60E+4nMAssay Description:Inhibition of pig kidney aldose reductase (ALR2)More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Sus scrofa)
Dainippon Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  16nMAssay Description:Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrateMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  50nMAssay Description:Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometryMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  10nMAssay 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
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  3nMAssay Description:Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrateChecked by AuthorMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  24nMAssay Description:Compound was evaluated In vitro for inhibition of aldose reductase activity by 50% in dog RBCChecked by AuthorMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  47nMAssay Description:Inhibitory Activity against Human recombinant Aldose Reductase (wild type)More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  35nMAssay Description:Inhibitory activity against aldose reductase enzymeMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Sus scrofa)
Dainippon Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  30nMAssay Description:Inhibition of aldose reductase from pig lensesMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  1.00E+3nMAssay Description:Inhibition of rat AKR1B4More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  40nMAssay Description:Inhibition of human recombinant aldose reductaseMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  2nMAssay Description:In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  50nMAssay Description:Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  10nMAssay Description:Inhibition of human AKR1B1 assessed as decrease in glyceraldehyde reductionMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Alcon Laboratories

Curated by ChEMBL
LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric methodMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Affinity DataIC50:  13nMAssay 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

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16314   

CellAldose reductase (AR)(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM16314(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
ITC DataΔG°: -9.08kcal/mole logk: 4.60E+6
T: 24.85°C