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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50055099'   
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 A1


(Homo sapiens (Human))
BDBM50055099
PNG
(CHEMBL3317579)
Show SMILES Nc1nc(CCCc2cccc(O)c2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-17(13-25(24-19)15-8-2-1-3-9-15)22-18(23-20)11-5-7-14-6-4-10-16(26)12-14/h1-4,6,8-10,12-13,26H,5,7,11H2,(H2,21,22,23)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
0.220n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055099
PNG
(CHEMBL3317579)
Show SMILES Nc1nc(CCCc2cccc(O)c2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-17(13-25(24-19)15-8-2-1-3-9-15)22-18(23-20)11-5-7-14-6-4-10-16(26)12-14/h1-4,6,8-10,12-13,26H,5,7,11H2,(H2,21,22,23)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CCPA-stimulated cAMP level by scintillation count...


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair