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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 = 'BDBM50189813'   
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))
BDBM50189813
PNG
(4-benzamido-6-nitro-2-phenyl-1,2-dihydro-1,2,4-tri...)
Show SMILES [O-][N+](=O)c1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n21
Show InChI InChI=1S/C22H14N6O4/c29-21(14-8-3-1-4-9-14)24-19-20-25-27(15-10-5-2-6-11-15)22(30)26(20)16-12-7-13-17(28(31)32)18(16)23-19/h1-13H,(H,23,24,29)
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PC cid
PC sid
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Similars

Article
PubMed
22n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


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


J Med Chem 52: 2407-19 (2009)


Article DOI: 10.1021/jm8014876
BindingDB Entry DOI: 10.7270/Q2X63MVV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50189813
PNG
(4-benzamido-6-nitro-2-phenyl-1,2-dihydro-1,2,4-tri...)
Show SMILES [O-][N+](=O)c1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n21
Show InChI InChI=1S/C22H14N6O4/c29-21(14-8-3-1-4-9-14)24-19-20-25-27(15-10-5-2-6-11-15)22(30)26(20)16-12-7-13-17(28(31)32)18(16)23-19/h1-13H,(H,23,24,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
22n/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