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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.4
BDBM50336777

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 2


(RAT)
BDBM50336777
PNG
(CHEMBL597591 | sodium 1-amino-4-(4-(carboxymethyl)...)
Show SMILES Nc1c(cc(Nc2ccc(CC(O)=O)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C22H16N2O7S/c23-20-16(32(29,30)31)10-15(24-12-7-5-11(6-8-12)9-17(25)26)18-19(20)22(28)14-4-2-1-3-13(14)21(18)27/h1-8,10,24H,9,23H2,(H,25,26)(H,29,30,31)/p-1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current b...


J Med Chem 54: 817-30 (2012)


Article DOI: 10.1021/jm1012193
BindingDB Entry DOI: 10.7270/Q2VH5PTG
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(RAT)
BDBM50336777
PNG
(CHEMBL597591 | sodium 1-amino-4-(4-(carboxymethyl)...)
Show SMILES Nc1c(cc(Nc2ccc(CC(O)=O)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C22H16N2O7S/c23-20-16(32(29,30)31)10-15(24-12-7-5-11(6-8-12)9-17(25)26)18-19(20)22(28)14-4-2-1-3-13(14)21(18)27/h1-8,10,24H,9,23H2,(H,25,26)(H,29,30,31)/p-1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current b...


J Med Chem 54: 817-30 (2012)


Article DOI: 10.1021/jm1012193
BindingDB Entry DOI: 10.7270/Q2VH5PTG
More data for this
Ligand-Target Pair