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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50189814'   
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 A3


(Homo sapiens (Human))
BDBM50189814
PNG
(CHEMBL211862 | N-(2-(4-methoxyphenyl)-6-nitro-1-ox...)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)C(c3ccccc3)c3ccccc3)nc3c(cccc3n2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C30H22N6O5/c1-41-22-17-15-21(16-18-22)35-30(38)34-23-13-8-14-24(36(39)40)26(23)31-27(28(34)33-35)32-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,1H3,(H,31,32,37)
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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50189814
PNG
(CHEMBL211862 | N-(2-(4-methoxyphenyl)-6-nitro-1-ox...)
Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)C(c3ccccc3)c3ccccc3)nc3c(cccc3n2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C30H22N6O5/c1-41-22-17-15-21(16-18-22)35-30(38)34-23-13-8-14-24(36(39)40)26(23)31-27(28(34)33-35)32-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,1H3,(H,31,32,37)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Università di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 49: 3916-25 (2006)


Article DOI: 10.1021/jm060373w
BindingDB Entry DOI: 10.7270/Q25H7FW1
More data for this
Ligand-Target Pair