BDBM16415 (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid::2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}acetic acid::Alrestatin::CHEMBL63055::PiG::Spectrum_001449::Tocris-0485

SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

InChI Key InChIKey=GCUCIFQCGJIRNT-UHFFFAOYSA-N

Data  2 KI  10 IC50

PDB links: 1 PDB ID matches 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 12 hits for monomerid = 16415   

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataKi:  2.00E+3nM ΔG°:  -7.77kcal/molepH: 7.0 T: 25°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAldo-keto reductase family 1 member B1 [W220Y,C299A](Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataKi:  7.50E+3nMAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB
PDB3D3D Structure (crystal)

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  2.70E+3nMAssay Description:Inhibition of bovine lens aldose reductase with DL-glyceraldehyde as substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  7.90E+4nMAssay Description:Inhibitory activity of the compound against human placental aldose reductase in Orange A column at at day 2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  1.50E+3nMAssay Description:Inhibition of crude aldose reductase of rat lensMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB
PDB3D3D Structure (crystal)

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  1.50E+3nMAssay Description:Inhibitory activity against purified rat lens aldose reductase (RLAR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB
PDB3D3D Structure (crystal)

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  1.40E+5nMAssay Description:Inhibitory activity of the compound against human placental aldose reductase in 30 -70% (NH4)2SO4.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  6.50E+3nMAssay Description:Inhibitory activity of the compound against human placental aldose reductase in Sepharose 4B column at time 1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  3.40E+4nMAssay Description:Inhibitory activity of the compound against human placental aldose reductase in 30 -70% (NH4)2SO4.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  1.00E+4nMAssay Description:In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetPeptidyl-prolyl cis-trans isomerase ESS1(Baker's yeast)
Tohoku University

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50: >1.00E+4nMpH: 7.0 T: 0°CAssay Description:Assay was carried out measuring the MCA fluorescence using Suc-Ala-Glu-Pro-Phe-MCA as substrate purchased from Japan Peptide Institute Co.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAldo-keto reductase family 1 member B1(Human)
Medical College of Wiscosin

LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Affinity DataIC50:  2.20E+4nMAssay Description:Inhibitory activity of the compound against human placental aldose reductase in Sepharose 4B column at time 1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)