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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldose reductase (AR)' and Ligand = 'BDBM16415'   
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))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
2.00E+3 -32.5n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay 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...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in Sepharose 4B column at time 1


J Med Chem 28: 841-9 (1985)


Article DOI: 10.1021/jm00145a001
BindingDB Entry DOI: 10.7270/Q2J965DD
More data for this
Ligand-Target Pair