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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2' and Ligand = 'BDBM50235054'   
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 A2


(Homo sapiens (Human))
BDBM50235054
PNG
(CHEMBL4067952)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12
Show InChI InChI=1S/C23H33N3O4S/c1-15(2)23(28)9-7-22(3,8-10-23)20(27)25-21-24-18-17(29-4)6-5-16(19(18)31-21)26-11-13-30-14-12-26/h5-6,15,28H,7-14H2,1-4H3,(H,24,25,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235054
PNG
(CHEMBL4067952)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12
Show InChI InChI=1S/C23H33N3O4S/c1-15(2)23(28)9-7-22(3,8-10-23)20(27)25-21-24-18-17(29-4)6-5-16(19(18)31-21)26-11-13-30-14-12-26/h5-6,15,28H,7-14H2,1-4H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
17n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair