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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 = 'BDBM16426'   
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))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
PDB

UniProtKB/SwissProt

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CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
3.50E+3 -31.1n/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
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)