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

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 = 16233   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16233 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	6.2	25
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 Structure (crystal)

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 K	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16233 (4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic...)	GoogleScholar PDB	CHEBI MMDB PC cid PC sid PDB		-8.46	-2.34	-6.11	6.22	8	24.9
University of Marburg					J Mol Biol 368: 618-38 (2007)