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There are 15 purchasable compounds for target: Adenosine kinase

Wt: 267.2
BDBM14487
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Wt: 266.2
BDBM50000298
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Wt: 345.1
BDBM50000300
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Wt: 392.1
BDBM50042349
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Wt: 309.2
BDBM50049820
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Wt: 291.2
BDBM50049823
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Wt: 144.1
BDBM50078824
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Wt: 266.2
BDBM50090850
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Wt: 117.1
BDBM50094702
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Wt: 463.3
BDBM50094703
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Wt: 287.2
BDBM50100587
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Wt: 267.2
BDBM50134746
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Wt: 392.1
BDBM50134742
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Wt: 369.3
BDBM50166245
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Wt: 392.1
BDBM50375654
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 14487,50000298,50000300,50042349,50049820,50049823,50078824,50090850,50094702,50094703,50100587,50134746,50134742,50166245,50375654   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine kinase


(Homo sapiens)
BDBM50375654
PNG
(CHEMBL99203)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of adhenosine kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50375654
PNG
(CHEMBL99203)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human placental adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibition of adenosine kinase from undialyzed W1-L2 lysate (0-50 uM)


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Adenosine kinase


(Toxoplasma gondii)
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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8.90E+3n/an/an/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Binding affinity to purified Toxoplasma gondii adenosine kinase


J Med Chem 51: 3934-45 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens)
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 1.30n/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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50078824
PNG
(2-Phenyl-1H-imidazole | CHEMBL14189 | US9138393, 2...)
Show SMILES c1c[nH]c(n1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
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n/an/an/a 3.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049820
PNG
(4-Amino-5-carboxamide-7-(D-ribofuranosyl)pyrrolo[2...)
Show SMILES NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Show InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50042349
PNG
(2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)C(O)C1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7?,8?,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090850
PNG
((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50000298
PNG
('2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROX...)
Show SMILES Nc1ncnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049823
PNG
(4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxyme...)
Show SMILES Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50000300
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyr...)
Show SMILES Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090850
PNG
((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
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n/an/a 6.33E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50042349
PNG
(2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)C(O)C1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7?,8?,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134742
PNG
((1R,2R,3S)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7+,8+,11+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


J Med Chem 46: 4750-60 (2003)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134746
PNG
((2S,3S,4R,5R)-2-(6-Amino-purin-9-yl)-5-hydroxymeth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


J Med Chem 46: 4750-60 (2003)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50042349
PNG
(2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)C(O)C1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7?,8?,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


J Med Chem 46: 4750-60 (2003)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090850
PNG
((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Recombinant Adenosine Kinase


J Med Chem 48: 3389-99 (2005)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50166245
PNG
((2R,3R,4S,5R)-2-[6-(2,3-Dihydro-indol-1-yl)-purin-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N1CCc2ccccc12
Show InChI InChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-21-13-16(19-8-20-17(13)23)22-6-5-10-3-1-2-4-11(10)22/h1-4,8-9,12,14-15,18,24-26H,5-7H2/t12-,14-,15-,18-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Recombinant Adenosine Kinase


J Med Chem 48: 3389-99 (2005)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134742
PNG
((1R,2R,3S)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7+,8+,11+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50042349
PNG
(2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)C(O)C1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7?,8?,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant against adenosine kinase


J Med Chem 47: 3463-82 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine kinase


J Med Chem 47: 3463-82 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50375654
PNG
(CHEMBL99203)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 3.89E+10n/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of the adenosine kinase (AK) activity.


Bioorg Med Chem Lett 14: 3077-9 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50000300
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyr...)
Show SMILES Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 8.32E+9n/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of the adenosine kinase (AK) activity.


Bioorg Med Chem Lett 14: 3077-9 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049823
PNG
(4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxyme...)
Show SMILES Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 3.23E+9n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50000300
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyr...)
Show SMILES Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 8.34E+9n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049820
PNG
(4-Amino-5-carboxamide-7-(D-ribofuranosyl)pyrrolo[2...)
Show SMILES NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Show InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
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n/an/a 2.13E+9n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049823
PNG
(4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxyme...)
Show SMILES Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 3.24E+9n/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of the adenosine kinase (AK) activity.


Bioorg Med Chem Lett 14: 3077-9 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049820
PNG
(4-Amino-5-carboxamide-7-(D-ribofuranosyl)pyrrolo[2...)
Show SMILES NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Show InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50042349
PNG
(2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)C(O)C1O
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7?,8?,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049820
PNG
(4-Amino-5-carboxamide-7-(D-ribofuranosyl)pyrrolo[2...)
Show SMILES NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Show InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
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n/an/a 2.14E+9n/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of the adenosine kinase (AK) activity.


Bioorg Med Chem Lett 14: 3077-9 (2004)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50000300
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyr...)
Show SMILES Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50049823
PNG
(4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxyme...)
Show SMILES Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Citation and Details
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 14487,50000298,50000300,50042349,50049820,50049823,50078824,50090850,50094702,50094703,50100587,50134746,50134742,50166245,50375654
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36284
JPEG
BDBM50094702
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-7.192.60-9.795.26725



University of Cambridge





Chemistry 16: 13716-22 (2010)

BDBM36284
JPEG
BDBM50094702
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-7.94n/an/a5.83725



University of Cambridge





J Phys Chem B 114: 8606-15 (2010)