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Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50010958   
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 (AK)


(Rattus norvegicus (rat))
BDBM14486
PNG
((2R,3R,4S,5R)-2-(2-amino-9-iodo-3,5,7-triazabicycl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
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n/an/a 1.60n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)


(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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100580
PNG
(5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl...)
Show SMILES CN(C)c1ccc(cn1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C20H17BrN6/c1-27(2)17-7-6-13(10-23-17)16-9-15(12-4-3-5-14(21)8-12)18-19(22)24-11-25-20(18)26-16/h3-11H,1-2H3,(H2,22,24,25,26)
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n/an/a 1.80n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50090895
PNG
((2R,3R,4S,5R)-2-[4-(4-Fluoro-phenylamino)-5-phenyl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
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n/an/a 2.80n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095384
PNG
(5-(3-Bromo-phenyl)-7-(4-dimethylamino-phenyl)-pyri...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H18BrN5/c1-27(2)16-8-6-13(7-9-16)18-11-17(14-4-3-5-15(22)10-14)19-20(23)24-12-25-21(19)26-18/h3-12H,1-2H3,(H2,23,24,25,26)
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n/an/a 5n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095358
PNG
(7-(4-Dimethylamino-phenyl)-5-phenyl-pyrido[2,3-d]p...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H19N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h3-13H,1-2H3,(H2,22,23,24,25)
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n/an/a 7n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095372
PNG
(5-Cyclohexyl-7-(4-dimethylamino-phenyl)-pyrido[2,3...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C2CCCCC2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H25N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h8-14H,3-7H2,1-2H3,(H2,22,23,24,25)
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n/an/a 8.30n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
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 15n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM14486
PNG
((2R,3R,4S,5R)-2-(2-amino-9-iodo-3,5,7-triazabicycl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
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n/an/a 22.8n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100584
PNG
(7-(4-Dimethylamino-phenyl)-6-phenyl-pteridin-4-yla...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2nc1-c1ccccc1
Show InChI InChI=1S/C20H18N6/c1-26(2)15-10-8-14(9-11-15)17-16(13-6-4-3-5-7-13)24-18-19(21)22-12-23-20(18)25-17/h3-12H,1-2H3,(H2,21,22,23,25)
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n/an/a 25n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100580
PNG
(5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl...)
Show SMILES CN(C)c1ccc(cn1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C20H17BrN6/c1-27(2)17-7-6-13(10-23-17)16-9-15(12-4-3-5-14(21)8-12)18-19(22)24-11-25-20(18)26-16/h3-11H,1-2H3,(H2,22,24,25,26)
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n/an/a 32n/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)


Article DOI: 10.1021/jm000314x
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 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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100588
PNG
(6-(4-tert-Butyl-phenyl)-7-(4-dimethylamino-phenyl)...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2cc1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C25H27N5/c1-25(2,3)18-10-6-16(7-11-18)20-14-21-23(26)27-15-28-24(21)29-22(20)17-8-12-19(13-9-17)30(4)5/h6-15H,1-5H3,(H2,26,27,28,29)
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n/an/a 62.5n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100586
PNG
(3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d...)
Show SMILES COC(=O)c1cccc(c1)-c1cc2c(N)ncnc2nc1-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C23H21N5O2/c1-28(2)17-9-7-14(8-10-17)20-18(12-19-21(24)25-13-26-22(19)27-20)15-5-4-6-16(11-15)23(29)30-3/h4-13H,1-3H3,(H2,24,25,26,27)
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n/an/a 66.7n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100591
PNG
(7-(4-Dimethylamino-phenyl)-6-p-tolyl-pyrido[2,3-d]...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2cc1-c1ccc(C)cc1
Show InChI InChI=1S/C22H21N5/c1-14-4-6-15(7-5-14)18-12-19-21(23)24-13-25-22(19)26-20(18)16-8-10-17(11-9-16)27(2)3/h4-13H,1-3H3,(H2,23,24,25,26)
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n/an/a 73.3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100583
PNG
(7-(4-Dimethylamino-phenyl)-6-(4-methoxy-phenyl)-py...)
Show SMILES COc1ccc(cc1)-c1cc2c(N)ncnc2nc1-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C22H21N5O/c1-27(2)16-8-4-15(5-9-16)20-18(14-6-10-17(28-3)11-7-14)12-19-21(23)24-13-25-22(19)26-20/h4-13H,1-3H3,(H2,23,24,25,26)
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n/an/a 91.7n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090895
PNG
((2R,3R,4S,5R)-2-[4-(4-Fluoro-phenylamino)-5-phenyl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
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n/an/a 134n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50095384
PNG
(5-(3-Bromo-phenyl)-7-(4-dimethylamino-phenyl)-pyri...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H18BrN5/c1-27(2)16-8-6-13(7-9-16)18-11-17(14-4-3-5-15(22)10-14)19-20(23)24-12-25-21(19)26-18/h3-12H,1-2H3,(H2,23,24,25,26)
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n/an/a 167n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100584
PNG
(7-(4-Dimethylamino-phenyl)-6-phenyl-pteridin-4-yla...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2nc1-c1ccccc1
Show InChI InChI=1S/C20H18N6/c1-26(2)15-10-8-14(9-11-15)17-16(13-6-4-3-5-7-13)24-18-19(21)22-12-23-20(18)25-17/h3-12H,1-2H3,(H2,21,22,23,25)
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n/an/a 333n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100590
PNG
(7-(4-Morpholin-4-yl-phenyl)-pteridin-4-ylamine | C...)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H16N6O/c17-15-14-16(20-10-19-15)21-13(9-18-14)11-1-3-12(4-2-11)22-5-7-23-8-6-22/h1-4,9-10H,5-8H2,(H2,17,19,20,21)
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n/an/a 400n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095388
PNG
(7-(4-Dimethylamino-phenyl)-pteridin-4-ylamine | CH...)
Show SMILES CN(C)c1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C14H14N6/c1-20(2)10-5-3-9(4-6-10)11-7-16-12-13(15)17-8-18-14(12)19-11/h3-8H,1-2H3,(H2,15,17,18,19)
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n/an/a 440n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50095358
PNG
(7-(4-Dimethylamino-phenyl)-5-phenyl-pyrido[2,3-d]p...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H19N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h3-13H,1-2H3,(H2,22,23,24,25)
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n/an/a 467n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50095372
PNG
(5-Cyclohexyl-7-(4-dimethylamino-phenyl)-pyrido[2,3...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C2CCCCC2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H25N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h8-14H,3-7H2,1-2H3,(H2,22,23,24,25)
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n/an/a 467n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100591
PNG
(7-(4-Dimethylamino-phenyl)-6-p-tolyl-pyrido[2,3-d]...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2cc1-c1ccc(C)cc1
Show InChI InChI=1S/C22H21N5/c1-14-4-6-15(7-5-14)18-12-19-21(23)24-13-25-22(19)26-20(18)16-8-10-17(11-9-16)27(2)3/h4-13H,1-3H3,(H2,23,24,25,26)
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n/an/a 500n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100583
PNG
(7-(4-Dimethylamino-phenyl)-6-(4-methoxy-phenyl)-py...)
Show SMILES COc1ccc(cc1)-c1cc2c(N)ncnc2nc1-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C22H21N5O/c1-27(2)16-8-4-15(5-9-16)20-18(14-6-10-17(28-3)11-7-14)12-19-21(23)24-13-25-22(19)26-20/h4-13H,1-3H3,(H2,23,24,25,26)
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n/an/a 567n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100586
PNG
(3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d...)
Show SMILES COC(=O)c1cccc(c1)-c1cc2c(N)ncnc2nc1-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C23H21N5O2/c1-28(2)17-9-7-14(8-10-17)20-18(12-19-21(24)25-13-26-22(19)27-20)15-5-4-6-16(11-15)23(29)30-3/h4-13H,1-3H3,(H2,24,25,26,27)
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n/an/a 700n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095382
PNG
(7-(4-Dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-...)
Show SMILES CN(C)c1ccc(cc1)-c1ccc2c(N)ncnc2n1
Show InChI InChI=1S/C15H15N5/c1-20(2)11-5-3-10(4-6-11)13-8-7-12-14(16)17-9-18-15(12)19-13/h3-9H,1-2H3,(H2,16,17,18,19)
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n/an/a 773n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100588
PNG
(6-(4-tert-Butyl-phenyl)-7-(4-dimethylamino-phenyl)...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ncnc(N)c2cc1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C25H27N5/c1-25(2,3)18-10-6-16(7-11-18)20-14-21-23(26)27-15-28-24(21)29-22(20)17-8-12-19(13-9-17)30(4)5/h6-15H,1-5H3,(H2,26,27,28,29)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100590
PNG
(7-(4-Morpholin-4-yl-phenyl)-pteridin-4-ylamine | C...)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H16N6O/c17-15-14-16(20-10-19-15)21-13(9-18-14)11-1-3-12(4-2-11)22-5-7-23-8-6-22/h1-4,9-10H,5-8H2,(H2,17,19,20,21)
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n/an/a 1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100589
PNG
(7-(4-Amino-phenyl)-pteridin-4-ylamine | CHEMBL6704...)
Show SMILES Nc1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C12H10N6/c13-8-3-1-7(2-4-8)9-5-15-10-11(14)16-6-17-12(10)18-9/h1-6H,13H2,(H2,14,16,17,18)
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n/an/a 1.75E+3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100581
PNG
(7-(4-Methoxy-phenyl)-pteridin-4-ylamine | CHEMBL67...)
Show SMILES COc1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C13H11N5O/c1-19-9-4-2-8(3-5-9)10-6-15-11-12(14)16-7-17-13(11)18-10/h2-7H,1H3,(H2,14,16,17,18)
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n/an/a 2.00E+3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
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 2.00E+3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50095388
PNG
(7-(4-Dimethylamino-phenyl)-pteridin-4-ylamine | CH...)
Show SMILES CN(C)c1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C14H14N6/c1-20(2)10-5-3-9(4-6-10)11-7-16-12-13(15)17-8-18-14(12)19-11/h3-8H,1-2H3,(H2,15,17,18,19)
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n/an/a 3.60E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100585
PNG
(7-(4-Nitro-phenyl)-pteridin-4-ylamine | CHEMBL3080...)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H8N6O2/c13-11-10-12(16-6-15-11)17-9(5-14-10)7-1-3-8(4-2-7)18(19)20/h1-6H,(H2,13,15,16,17)
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n/an/a 4.75E+3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100582
PNG
(7-Phenyl-pteridin-4-ylamine | CHEMBL419063)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccccc1
Show InChI InChI=1S/C12H9N5/c13-11-10-12(16-7-15-11)17-9(6-14-10)8-4-2-1-3-5-8/h1-7H,(H2,13,15,16,17)
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n/an/a 5.50E+3n/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)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100589
PNG
(7-(4-Amino-phenyl)-pteridin-4-ylamine | CHEMBL6704...)
Show SMILES Nc1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C12H10N6/c13-8-3-1-7(2-4-8)9-5-15-10-11(14)16-6-17-12(10)18-9/h1-6H,13H2,(H2,14,16,17,18)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100581
PNG
(7-(4-Methoxy-phenyl)-pteridin-4-ylamine | CHEMBL67...)
Show SMILES COc1ccc(cc1)-c1cnc2c(N)ncnc2n1
Show InChI InChI=1S/C13H11N5O/c1-19-9-4-2-8(3-5-9)10-6-15-11-12(14)16-7-17-13(11)18-10/h2-7H,1H3,(H2,14,16,17,18)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50095382
PNG
(7-(4-Dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-...)
Show SMILES CN(C)c1ccc(cc1)-c1ccc2c(N)ncnc2n1
Show InChI InChI=1S/C15H15N5/c1-20(2)11-5-3-10(4-6-11)13-8-7-12-14(16)17-9-18-15(12)19-13/h3-9H,1-2H3,(H2,16,17,18,19)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100585
PNG
(7-(4-Nitro-phenyl)-pteridin-4-ylamine | CHEMBL3080...)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H8N6O2/c13-11-10-12(16-6-15-11)17-9(5-14-10)7-1-3-8(4-2-7)18(19)20/h1-6H,(H2,13,15,16,17)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50100582
PNG
(7-Phenyl-pteridin-4-ylamine | CHEMBL419063)
Show SMILES Nc1ncnc2nc(cnc12)-c1ccccc1
Show InChI InChI=1S/C12H9N5/c13-11-10-12(16-7-15-11)17-9(6-14-10)8-4-2-1-3-5-8/h1-7H,(H2,13,15,16,17)
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n/an/a>1.00E+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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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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PubMed
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.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair