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BDBM16233 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid::BTB02809::Ligand 1

SMILES: OC(=O)CCCc1nc([n-][o+]1)-c1cccc(c1)[N+]([O-])=O

InChI Key: InChIKey=LQQYZJRCWBRIMW-UHFFFAOYSA-N

Data: 1 IC50  1 ITC

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16233   
Target
(Institution)
LigandTarget
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

antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
UniChem
AffyNet 
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)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16233
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16233
JPEG
(4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic...)
GoogleScholar
PDB
CHEBI
MMDB
PC cid
PC sid
-8.46-2.34-6.116.22824.9



University of Marburg





J Mol Biol 368: 618-38 (2007)