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25 molecules are shown

Compile data set for download or QSAR
Wt: 391.1
BDBM50090862
Wt: 390.1
BDBM50090864
Wt: 388.1
BDBM50090837
Wt: 376.1
BDBM50134739
Wt: 392.1
BDBM50134742
Purchase
Wt: 391.1
BDBM50134743
Wt: 406.1
BDBM50134748
Wt: 362.1
BDBM50174592
Wt: 388.1
BDBM50174595
Wt: 266.2
BDBM50307455
Purchase
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50090862,50090864,50090837,50134739,50134742,50134743,50134748,50174592,50174595,50307455   
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 (Human))
BDBM50090864
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 60n/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))
BDBM50090837
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](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.00E+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))
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 1.67E+12n/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))
BDBM50090837
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](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)/t6-,8-,9-,12-/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: 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))
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.600n/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))
BDBM50090864
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 60n/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))
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.600n/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))
BDBM50134739
PNG
((1R,2R,3S)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
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+/m0/s1
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n/an/a 400n/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))
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)


Article DOI: 10.1021/jm030230z
BindingDB Entry DOI: 10.7270/Q2FB52B9
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50134743
PNG
((2S,3S,4R,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES NC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7+,8+,11+/m0/s1
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n/an/a 16n/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))
BDBM50134748
PNG
((2S,3S,4R,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+/m0/s1
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n/an/a 2.00E+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)


Article DOI: 10.1021/jm030230z
BindingDB Entry DOI: 10.7270/Q2FB52B9
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50174592
PNG
((1R,2R,3R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1OC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11IN4O3/c11-4-1-15(10-7(17)5(16)2-18-10)9-6(4)8(12)13-3-14-9/h1,3,5,7,10,16-17H,2H2,(H2,12,13,14)/t5-,7-,10-/m1/s1
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n/an/a 6n/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
Adenosine kinase


(Homo sapiens (Human))
BDBM50174595
PNG
((4R,5R,6S)-5-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1OC2(CC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13IN4O3/c13-5-3-17(10-6(5)9(14)15-4-16-10)11-7(18)8(19)12(20-11)1-2-12/h3-4,7-8,11,18-19H,1-2H2,(H2,14,15,16)/t7-,8+,11-/m1/s1
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n/an/a 600n/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
Adenosine kinase


(Homo sapiens (Human))
BDBM50134739
PNG
((1R,2R,3S)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimid...)
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+/m0/s1
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n/an/a 400n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50307455
PNG
((2S,3S,4R,5S)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidi...)
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-/m0/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Universidade Federal da Bahia

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase


Bioorg Med Chem 18: 1421-7 (2010)


Article DOI: 10.1016/j.bmc.2010.01.022
BindingDB Entry DOI: 10.7270/Q2571C49
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 1.66E+12n/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))
BDBM50090837
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](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.00E+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


(Homo sapiens (Human))
BDBM50090864
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.66E+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


(Homo sapiens (Human))
BDBM50090864
PNG
((2R,3R,4S,5R)-2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyri...)
Show SMILES CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.67E+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))
BDBM50090837
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](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 100n/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