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Compile Data Set for Download or QSAR

Found 11 hits of ic50 for monomerid = 50094703   
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 kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine kinase


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 1.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against AK in an in vitro cell-free enzyme assay


J Med Chem 43: 4781-6 (2000)


BindingDB Entry DOI: 10.7270/Q289154F
More data for this
Ligand-Target Pair
Adenosine kinase


(Rattus norvegicus (rat))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 1.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)


BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 1.70n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase assessed as reduction in conversion of adenosine to AMP


J Med Chem 59: 6860-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00689
BindingDB Entry DOI: 10.7270/Q2TF01TQ
More data for this
Ligand-Target Pair
Adenosine kinase


(Rattus norvegicus (rat))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PC31NP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of adenosine kinase (unknown origin)


Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 10n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine kinase expressed in E. coli


Bioorg Med Chem Lett 14: 1997-2000 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.082
BindingDB Entry DOI: 10.7270/Q2GQ6X6B
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 43n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells


Bioorg Med Chem Lett 11: 2071-4 (2001)


BindingDB Entry DOI: 10.7270/Q2CN735Q
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 43.3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells


Bioorg Med Chem Lett 11: 2071-4 (2001)


BindingDB Entry DOI: 10.7270/Q2CN735Q
More data for this
Ligand-Target Pair
Adenosine kinase


(Rattus norvegicus (rat))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PC31NP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.


J Med Chem 44: 2133-8 (2001)


BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair