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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2b' and Ligand = 'BDBM50331911'   
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))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
15n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
NCI pathway
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
28n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair