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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50335711'   
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))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
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3.60n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting


J Med Chem 54: 457-71 (2011)


Article DOI: 10.1021/jm100843z
BindingDB Entry DOI: 10.7270/Q28P60SK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
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3.60n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
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3.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins


J Med Chem 60: 7502-7511 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00860
BindingDB Entry DOI: 10.7270/Q2ST7S8S
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
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1.70E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding as...


Bioorg Med Chem Lett 14: 4045-50 (2004)


Article DOI: 10.1021/acsmedchemlett.1c00598
BindingDB Entry DOI: 10.7270/Q2J67MTH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335711
PNG
(CHEMBL1650355 | N-2,6-bis4-methoxyphenyl)pyrimidin...)
Show SMILES COc1ccc(cc1)-c1cc(NC(C)=O)nc(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H19N3O3/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
PDB

Reactome pathway
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Article
PubMed
3.60E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding as...


Bioorg Med Chem Lett 14: 4045-50 (2004)


Article DOI: 10.1021/acsmedchemlett.1c00598
BindingDB Entry DOI: 10.7270/Q2J67MTH
More data for this
Ligand-Target Pair