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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50211087'   
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
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211087
PNG
(CHEMBL3958838)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccco1
Show InChI InChI=1S/C17H15N5O2S/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.00190n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211087
PNG
(CHEMBL3958838)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccco1
Show InChI InChI=1S/C17H15N5O2S/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0510n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Citation and Details
More data for this
Ligand-Target Pair