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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 7' and Ligand = 'BDBM50536366'   
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 7


(Homo sapiens (Human))
BDBM50536366
PNG
(CHEMBL4529050)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C29H22ClF3N4O4S/c30-26-9-6-21(15-25(26)29(31,32)33)28(38)36-12-10-22(11-13-36)37-18-35-17-27(37)20-4-7-23(8-5-20)41-42(39,40)24-3-1-2-19(14-24)16-34/h1-9,14-15,17-18,22H,10-13H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta rel...


J Med Chem 59: 7410-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01690
BindingDB Entry DOI: 10.7270/Q2BC431Q
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50536366
PNG
(CHEMBL4529050)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C29H22ClF3N4O4S/c30-26-9-6-21(15-25(26)29(31,32)33)28(38)36-12-10-22(11-13-36)37-18-35-17-27(37)20-4-7-23(8-5-20)41-42(39,40)24-3-1-2-19(14-24)16-34/h1-9,14-15,17-18,22H,10-13H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 73n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluo...


J Med Chem 59: 7410-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01690
BindingDB Entry DOI: 10.7270/Q2BC431Q
More data for this
Ligand-Target Pair