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BDBM16235 2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid::JFD00882::Ligand 2::{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

SMILES: OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O

InChI Key: InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N

Data: 1 IC50  1 ITC

PDB links: 1 PDB ID matches this monomer.

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 = 16235   
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))
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

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16235
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))
BDBM16235
JPEG
(2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sul...)
GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-7.48-5.40-2.085.49824.9



University of Marburg





J Mol Biol 368: 618-38 (2007)