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BDBM16242 2-{[4-(carboxymethyl)-3,5,5-trioxo-5-thia-4-azatricyclo[7.4.0.0^{2,6}]trideca-1,6,8,10,12-pentaen-7-yl]carbonyloxy}acetic acid::naphtho[1,2-d]isothiazole acetic acid deriv. 3::{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1H)-yl}acetic acid

SMILES: OC(=O)COC(=O)c1cc2ccccc2c2C(=O)N(CC(O)=O)S(=O)(=O)c12

InChI Key: InChIKey=IXLBOIRSEDMRPI-UHFFFAOYSA-N

Data: 1 IC50

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 = 16242   
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))
BDBM16242
PNG
(2-{[4-(carboxymethyl)-3,5,5-trioxo-5-thia-4-azatri...)
Show SMILES OC(=O)COC(=O)c1cc2ccccc2c2C(=O)N(CC(O)=O)S(=O)(=O)c12
Show InChI InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 550n/an/an/an/a6.230



University of Marburg



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...


J Mol Biol 369: 186-97 (2007)

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