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

  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 1 hit for monomerid = 16233   

TargetAldo-keto reductase family 1 member B1(Human)
University of Marburg

LigandPNGBDBM16233(Ligand 1 | 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-...)
Affinity DataIC50: 530nMpH: 6.2 T: 2°CAssay Description:The in vitro inhibitory activity of the candidate molecules was determined by recording the decrease of the NADPH absorbance upon enzymatic reduction...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2007
Entry Details Article
PubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16233   

CellAldose reductase (AR)(Human)
University of Marburg

SyringePNGBDBM16233(Ligand 1 | 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-...)
ITC DataΔG°: -8.46kcal/mole −TΔS°: -2.34kcal/mole ΔH°: -6.11kcal/mole logk: 1.65E+6
pH: 8.0 T: 24.85°C