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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2b' and Ligand = 'BDBM50365297'   
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 A2b


(Homo sapiens (Human))
BDBM50365297
PNG
(CHEMBL1955894)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(cc3[nH]2)[N+]([O-])=O)nn1C
Show InChI InChI=1S/C23H25N9O5/c1-4-8-30-21-19(22(33)31(9-5-2)23(30)34)26-20(27-21)16-11-18(28-29(16)3)37-12-17-24-14-7-6-13(32(35)36)10-15(14)25-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,24,25)(H,26,27)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
14.8n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50365297
PNG
(CHEMBL1955894)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(cc3[nH]2)[N+]([O-])=O)nn1C
Show InChI InChI=1S/C23H25N9O5/c1-4-8-30-21-19(22(33)31(9-5-2)23(30)34)26-20(27-21)16-11-18(28-29(16)3)37-12-17-24-14-7-6-13(32(35)36)10-15(14)25-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,24,25)(H,26,27)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 62n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production aft...


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair