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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 = 'BDBM50331926'   
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))
BDBM50331926
PNG
(CHEMBL1290782 | N-benzyl-2-(1-methyl-3-(methylsulf...)
Show SMILES Cn1c2ccc(OCC(=O)NCc3ccccc3)cc2c(CCc2ccccc2)c(c1=O)S(C)(=O)=O
Show InChI InChI=1S/C28H28N2O5S/c1-30-25-16-14-22(35-19-26(31)29-18-21-11-7-4-8-12-21)17-24(25)23(27(28(30)32)36(2,33)34)15-13-20-9-5-3-6-10-20/h3-12,14,16-17H,13,15,18-19H2,1-2H3,(H,29,31)
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PC cid
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Article
PubMed
70n/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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331926
PNG
(CHEMBL1290782 | N-benzyl-2-(1-methyl-3-(methylsulf...)
Show SMILES Cn1c2ccc(OCC(=O)NCc3ccccc3)cc2c(CCc2ccccc2)c(c1=O)S(C)(=O)=O
Show InChI InChI=1S/C28H28N2O5S/c1-30-25-16-14-22(35-19-26(31)29-18-21-11-7-4-8-12-21)17-24(25)23(27(28(30)32)36(2,33)34)15-13-20-9-5-3-6-10-20/h3-12,14,16-17H,13,15,18-19H2,1-2H3,(H,29,31)
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
352n/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