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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50074231'   
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 A3


(Homo sapiens (Human))
BDBM50074231
PNG
(4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicot...)
Show SMILES CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C21H25NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h9-13H,5-8H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
13.4n/an/an/an/an/an/an/an/a



Università degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells


J Med Chem 49: 4085-97 (2006)


Article DOI: 10.1021/jm051112+
BindingDB Entry DOI: 10.7270/Q2KK9BC7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50074231
PNG
(4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicot...)
Show SMILES CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)nc1-c1ccccc1
Show InChI InChI=1S/C21H25NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h9-13H,5-8H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
20n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 706-21 (1999)


Article DOI: 10.1021/jm980550w
BindingDB Entry DOI: 10.7270/Q2TQ60Q0
More data for this
Ligand-Target Pair