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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 = 'BDBM50240999'   
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))
BDBM50240999
PNG
(CHEMBL201145 | N-(4-bromophenyl)-2-(4-(2,4-dioxo-1...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C26H27BrN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
NCI pathway
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.19n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50240999
PNG
(CHEMBL201145 | N-(4-bromophenyl)-2-(4-(2,4-dioxo-1...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C26H27BrN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 9780-9 (2008)


Article DOI: 10.1016/j.bmc.2008.09.067
BindingDB Entry DOI: 10.7270/Q21Z448B
More data for this
Ligand-Target Pair