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25 similar compounds to monomer 50375654

Compile data set for download or QSAR
Wt: 376.1
BDBM14486
Wt: 266.2
BDBM50000298
Purchase
Wt: 392.1
BDBM50042349
Purchase
Wt: 468.2
BDBM50090872
Wt: 452.2
BDBM50090873
Wt: 477.2
BDBM50090876
Wt: 470.2
BDBM50090885
Wt: 482.2
BDBM50090886
Wt: 468.2
BDBM50090894
Wt: 466.2
BDBM50090896
Wt: 406.1
BDBM50090848
Wt: 417.1
BDBM50090863
Wt: 406.1
BDBM50090865
Wt: 458.2
BDBM50090868
Wt: 265.2
BDBM50090845
Displayed 1 to 15 (of 25 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 14486,50000298,50042349,50090872,50090873,50090876,50090885,50090886,50090894,50090896,50090848,50090863,50090865,50090868,50090845   
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 receptor A1


(Rattus norvegicus (rat))
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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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090863
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12IN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
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/an/an/a>3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090848
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-(methy...)
Show SMILES CNc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15IN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 8.33E+8n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090863
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12IN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 2.86E+10n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090845
PNG
((2R,3R,4S,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidi...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3/c12-3-6-7(17)8(18)11(19-6)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3,12H2,(H2,13,14,15)/t6-,7-,8-,11-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090848
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-(methy...)
Show SMILES CNc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15IN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
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 9n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
BDBM50090863
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12IN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090865
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(13)7-10(14)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)


Article DOI: 10.1021/jm000024g
BindingDB Entry DOI: 10.7270/Q2XG9QCV
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090868
PNG
(2-(4-Cyclohexylamino-5-iodo-pyrrolo[2,3-d]pyrimidi...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C17H23IN4O3/c1-9-13(23)14(24)17(25-9)22-7-11(18)12-15(19-8-20-16(12)22)21-10-5-3-2-4-6-10/h7-10,13-14,17,23-24H,2-6H2,1H3,(H,19,20,21)/t9-,13-,14-,17-/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


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090872
PNG
(2-[4-(4-Hydroxy-phenylamino)-5-iodo-pyrrolo[2,3-d]...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Nc3ccc(O)cc3)ncnc12
Show InChI InChI=1S/C17H17IN4O4/c1-8-13(24)14(25)17(26-8)22-6-11(18)12-15(19-7-20-16(12)22)21-9-2-4-10(23)5-3-9/h2-8,13-14,17,23-25H,1H3,(H,19,20,21)/t8-,13-,14-,17-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090873
PNG
(2-(5-Iodo-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C17H17IN4O3/c1-9-13(23)14(24)17(25-9)22-7-11(18)12-15(19-8-20-16(12)22)21-10-5-3-2-4-6-10/h2-9,13-14,17,23-24H,1H3,(H,19,20,21)/t9-,13-,14-,17-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090876
PNG
(4-[7-(3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Nc3ccc(cc3)C#N)ncnc12
Show InChI InChI=1S/C18H16IN5O3/c1-9-14(25)15(26)18(27-9)24-7-12(19)13-16(21-8-22-17(13)24)23-11-4-2-10(6-20)3-5-11/h2-5,7-9,14-15,18,25-26H,1H3,(H,21,22,23)/t9-,14-,15-,18-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090885
PNG
(2-[4-(4-Fluoro-phenylamino)-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C17H16FIN4O3/c1-8-13(24)14(25)17(26-8)23-6-11(19)12-15(20-7-21-16(12)23)22-10-4-2-9(18)3-5-10/h2-8,13-14,17,24-25H,1H3,(H,20,21,22)/t8-,13-,14-,17-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090886
PNG
(2-[5-Iodo-4-(4-methoxy-phenylamino)-pyrrolo[2,3-d]...)
Show SMILES COc1ccc(Nc2ncnc3n(cc(I)c23)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C18H19IN4O4/c1-9-14(24)15(25)18(27-9)23-7-12(19)13-16(20-8-21-17(13)23)22-10-3-5-11(26-2)6-4-10/h3-9,14-15,18,24-25H,1-2H3,(H,20,21,22)/t9-,14-,15-,18-/m1/s1
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n/an/a 775n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090896
PNG
(2-(4-Benzylamino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C18H19IN4O3/c1-10-14(24)15(25)18(26-10)23-8-12(19)13-16(21-9-22-17(13)23)20-7-11-5-3-2-4-6-11/h2-6,8-10,14-15,18,24-25H,7H2,1H3,(H,20,21,22)/t10-,14-,15-,18-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090894
PNG
(2-Hydroxymethyl-5-(5-iodo-4-phenylamino-pyrrolo[2,...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C17H17IN4O4/c18-10-6-22(17-14(25)13(24)11(7-23)26-17)16-12(10)15(19-8-20-16)21-9-4-2-1-3-5-9/h1-6,8,11,13-14,17,23-25H,7H2,(H,19,20,21)/t11-,13-,14-,17-/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


J Med Chem 43: 2894-905 (2000)


Article DOI: 10.1021/jm0000259
BindingDB Entry DOI: 10.7270/Q2SQ8ZMP
More data for this
Ligand-Target Pair
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


(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))
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 of rat brain cytosol.


Bioorg Med Chem Lett 11: 2419-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00454-1
BindingDB Entry DOI: 10.7270/Q2M32V1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
BDBM50090865
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(13)7-10(14)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
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 9n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
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 3.85E+10n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090848
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-(methy...)
Show SMILES CNc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15IN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Micromolar concentration of the compound required for 50% inhibition of Adenosine Kinase enzyme activity


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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


Bioorg Med Chem Lett 12: 899-902 (2002)


Article DOI: 10.1016/s0960-894x(02)00042-2
BindingDB Entry DOI: 10.7270/Q2NP23QT
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm030230z
BindingDB Entry DOI: 10.7270/Q2FB52B9
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 9n/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)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 1


(Homo sapiens (Human))
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/an/a 2.82E+4n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis


J Med Chem 59: 4625-36 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02001
BindingDB Entry DOI: 10.7270/Q2Z03B3X
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 1


(Homo sapiens (Human))
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/an/a 2.80E+4n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis


J Med Chem 59: 4625-36 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02001
BindingDB Entry DOI: 10.7270/Q2Z03B3X
More data for this
Ligand-Target Pair
Programmed cell death protein 4


(Homo sapiens (Human))
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 880n/an/an/an/an/an/a



Yunnan University

Curated by ChEMBL


Assay Description
Stabilization of Pdcd4 expressed in human HEK293 cells assessed as inhibition of TPA-induced degradation by luciferase reporter assay


J Nat Prod 74: 1990-5 (2011)


Article DOI: 10.1021/np200603g
BindingDB Entry DOI: 10.7270/Q2HQ4092
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 1.12E+11n/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)


Article DOI: 10.1016/j.bmcl.2004.04.040
BindingDB Entry DOI: 10.7270/Q2CZ38BM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
BDBM50090865
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(13)7-10(14)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 8.32E+8n/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)


Article DOI: 10.1016/j.bmcl.2004.04.040
BindingDB Entry DOI: 10.7270/Q2CZ38BM
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090848
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-(methy...)
Show SMILES CNc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15IN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 8.32E+8n/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)


Article DOI: 10.1016/j.bmcl.2004.04.040
BindingDB Entry DOI: 10.7270/Q2CZ38BM
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090863
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12IN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 2.88E+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)


Article DOI: 10.1016/j.bmcl.2004.04.040
BindingDB Entry DOI: 10.7270/Q2CZ38BM
More data for this
Ligand-Target Pair
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 0.900n/an/an/an/a7.523



Abbott Laboratories



Assay Description
ADK activity was monitored by a radiochemical assay, which measures the conversion of radioactive Ado ([U-14C] adenosine or [2-3H] adenosine) to AMP ...


J Med Chem 49: 6726-31 (2006)


Article DOI: 10.1021/jm060189a
BindingDB Entry DOI: 10.7270/Q2QC01R6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hsf1 protein


(Mus musculus)
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/an/an/a 3.06E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair