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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptors; A1 & A2a' and Ligand = 'BDBM21230'   
Target
(Institution)
LigandTarget
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 receptors; A1 & A2a


(Homo sapiens (human))
BDBM21230
PNG
(2-mercaptopyrimidine analogue, 5i | N-[2-(benzylsu...)
Show SMILES CCCOc1cc(NC(C)=O)nc(SCc2ccccc2)n1
Show InChI InChI=1S/C16H19N3O2S/c1-3-9-21-15-10-14(17-12(2)20)18-16(19-15)22-11-13-7-5-4-6-8-13/h4-8,10H,3,9,11H2,1-2H3,(H,17,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/an/an/an/an/an/a7.425



Universita di Napoli



Assay Description
The membranes prepared from CHO cells transfected with human adenosine A2A receptors were used in binding assays. Nonspecific binding was determined ...


J Med Chem 51: 1764-70 (2008)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM21230
PNG
(2-mercaptopyrimidine analogue, 5i | N-[2-(benzylsu...)
Show SMILES CCCOc1cc(NC(C)=O)nc(SCc2ccccc2)n1
Show InChI InChI=1S/C16H19N3O2S/c1-3-9-21-15-10-14(17-12(2)20)18-16(19-15)22-11-13-7-5-4-6-8-13/h4-8,10H,3,9,11H2,1-2H3,(H,17,18,19,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/an/an/an/an/a7.425



Universita di Napoli



Assay Description
The membranes prepared from CHO cells transfected with human adenosine A1 receptors were used in binding assays. Nonspecific binding was determined i...


J Med Chem 51: 1764-70 (2008)

More data for this
Ligand-Target Pair