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Compile Data Set for Download or QSAR

Found 4 hits of Enz. Inhib. data with enzyme = 'Aldose reductase (AR)' and Substrate = 'BDBM16234'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16233
PNG
(4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic...)
Show SMILES OC(=O)CCCc1nc([n-][o+]1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
PDB

UniProtKB/SwissProt

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MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 530n/an/an/an/a6.225



University of Marburg



Assay Description
The in vitro inhibitory activity of the candidate molecules was determined by recording the decrease of the NADPH absorbance upon enzymatic reduction...


J Mol Biol 368: 618-38 (2007)


Article DOI: 10.1016/j.jmb.2006.12.004
BindingDB Entry DOI: 10.7270/Q2GB2291
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16235
PNG
(2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sul...)
Show SMILES OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
PDB

UniProtKB/SwissProt

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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.10E+3n/an/an/an/a6.225



University of Marburg



Assay Description
The in vitro inhibitory activity of the candidate molecules was determined by recording the decrease of the NADPH absorbance upon enzymatic reduction...


J Mol Biol 368: 618-38 (2007)


Article DOI: 10.1016/j.jmb.2006.12.004
BindingDB Entry DOI: 10.7270/Q2GB2291
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16236
PNG
(4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butanoic ac...)
Show SMILES OC(=O)CCCc1nc(no1)-c1ccccn1
Show InChI InChI=1S/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.24E+4n/an/an/an/a6.225



University of Marburg



Assay Description
The in vitro inhibitory activity of the candidate molecules was determined by recording the decrease of the NADPH absorbance upon enzymatic reduction...


J Mol Biol 368: 618-38 (2007)


Article DOI: 10.1016/j.jmb.2006.12.004
BindingDB Entry DOI: 10.7270/Q2GB2291
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16237
PNG
(4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoi...)
Show SMILES OC(=O)CCCc1nc(no1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.77E+4n/an/an/an/a6.225



University of Marburg



Assay Description
The in vitro inhibitory activity of the candidate molecules was determined by recording the decrease of the NADPH absorbance upon enzymatic reduction...


J Mol Biol 368: 618-38 (2007)


Article DOI: 10.1016/j.jmb.2006.12.004
BindingDB Entry DOI: 10.7270/Q2GB2291
More data for this
Ligand-Target Pair