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25 similar compounds to monomer 50006220

Compile data set for download or QSAR
Wt: 293.3
BDBM50003609
Wt: 263.2
BDBM50006217
Wt: 235.2
BDBM50006218
Purchase
Wt: 249.2
BDBM50006219
Wt: 249.2
BDBM50006221
Wt: 281.2
BDBM50011170
Wt: 277.2
BDBM50019042
Wt: 251.2
BDBM50453528
Wt: 251.2
BDBM50034176
Wt: 249.2
BDBM50034185
Wt: 263.2
BDBM50051437
Wt: 263.2
BDBM50051438
Wt: 265.2
BDBM50088426
Purchase
Wt: 277.2
BDBM50088427
Wt: 291.3
BDBM50100424
Displayed 1 to 15 (of 25 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50003609,50006217,50006218,50006219,50006221,50011170,50019042,50453528,50034176,50034185,50051437,50051438,50088426,50088427,50100424   
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
Adenosylhomocysteinase


(Mus musculus)
BDBM50034176
PNG
(4-(6-Amino-purin-9-yl)-cyclopentane-1,2,3-triol | ...)
Show SMILES Nc1ncnc2n(cnc12)C1CC(O)C(O)C1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)
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11.1n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against L929 cells AdoHcy hydrolase activity


J Med Chem 37: 551-4 (1994)


Article DOI: 10.1021/jm00030a014
BindingDB Entry DOI: 10.7270/Q2DJ5DQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


Article DOI: 10.1021/jm00088a013
BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006221
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


Article DOI: 10.1021/jm00088a013
BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosine deaminase


(Bos taurus (bovine))
BDBM50003609
PNG
(3-(6-Amino-purin-9-yl)-nonane-1,2-diol | CHEMBL132...)
Show SMILES CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N5O2/c1-2-3-4-5-6-10(11(21)7-20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20-21H,2-7H2,1H3,(H2,15,16,17)/t10-,11+/m1/s1
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56n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal Adenosine deaminase


J Med Chem 35: 4180-4 (1992)

Checked by Author
Article DOI: 10.1021/jm00100a025
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against S-adenosyl-homocysteine hydrolase


J Med Chem 28: 471-7 (1985)


Article DOI: 10.1021/jm00382a015
BindingDB Entry DOI: 10.7270/Q21C1XF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50051438
PNG
((1R,2R,3S,4R)-4-(6-Amino-purin-9-yl)-2,3-dihydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h2-6,8-9,18-19H,1H2,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1
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273n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase


J Med Chem 39: 2347-53 (1996)


Article DOI: 10.1021/jm950916u
BindingDB Entry DOI: 10.7270/Q20Z72CP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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404n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cell in the absence of ADA


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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404n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells in absence of adenosine deaminase


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006217
PNG
(3-(6-Amino-purin-9-yl)-5-ethyl-cyclopentane-1,2-di...)
Show SMILES CC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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586n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


Article DOI: 10.1021/jm00088a013
BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50100424
PNG
((1R,2R,3S,4R,5S)-1-Hydroxymethyl-4-(6-methylamino-...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H17N5O3/c1-14-11-7-12(16-4-15-11)18(5-17-7)8-6-2-13(6,3-19)10(21)9(8)20/h4-6,8-10,19-21H,2-3H2,1H3,(H,14,15,16)/t6-,8-,9+,10+,13+/m1/s1
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1.47E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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1.68E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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1.68E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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2.15E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034185
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES CC1CC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)
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4.30E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50051437
PNG
((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-2,3-dihydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h2-6,8-9,18-19H,1H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase


J Med Chem 39: 2347-53 (1996)


Article DOI: 10.1021/jm950916u
BindingDB Entry DOI: 10.7270/Q20Z72CP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006219
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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5.02E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


Article DOI: 10.1021/jm00088a013
BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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6.26E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453528
PNG
(CHEMBL2051948)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m0/s1
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8.54E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 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 deaminase


(Mus musculus)
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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9.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition of adenosine deaminase and expressed as Ki


J Med Chem 27: 1358-60 (1984)


Article DOI: 10.1021/jm00376a025
BindingDB Entry DOI: 10.7270/Q2Z60N3K
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]- AB-MECA from rat adenosine A3 receptor expressed in CHO cells


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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2.25E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from human adenosine A2A receptor expressed in HEK cells.


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50088427
PNG
((1R,2R,3S,4R,5S)-4-(6-Amino-purin-9-yl)-1-hydroxym...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1[C@H]2C[C@@]2(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12+/m1/s1
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2.25E+4n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from A2A receptor in human brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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4.73E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in HEK cells


J Med Chem 43: 2196-203 (2000)


Article DOI: 10.1021/jm9905965
BindingDB Entry DOI: 10.7270/Q2ZW1MM5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50453528
PNG
(CHEMBL2051948)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m0/s1
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1.80E+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 receptor A2a and A3


(Rattus norvegicus)
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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2.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably trans...


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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SAHH at 1000 uM


Bioorg Med Chem Lett 18: 2615-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.029
BindingDB Entry DOI: 10.7270/Q2NK3FWJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Plasmodium falciparum 3D7)
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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n/an/a 5.70E+4n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SAHH


Bioorg Med Chem 16: 3809-15 (2008)


Article DOI: 10.1016/j.bmc.2008.01.046
BindingDB Entry DOI: 10.7270/Q2RJ4KB0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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n/an/a 4.85E+3n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of human SAHH


Bioorg Med Chem 16: 3809-15 (2008)


Article DOI: 10.1016/j.bmc.2008.01.046
BindingDB Entry DOI: 10.7270/Q2RJ4KB0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50011170
PNG
(3-(6-Amino-purin-9-yl)-5-hydroxymethyl-cyclopentan...)
Show SMILES Nc1ncnc2n(cnc12)C1C(O)C(O)C(CO)C1O
Show InChI InChI=1S/C11H15N5O4/c12-10-5-11(14-2-13-10)16(3-15-5)6-7(18)4(1-17)8(19)9(6)20/h2-4,6-9,17-20H,1H2,(H2,12,13,14)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


Article DOI: 10.1021/jm00117a021
BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50088426
PNG
((1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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n/an/a 303n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50019042
PNG
(3-(6-Amino-purin-9-yl)-5-hydroxymethyl-4-methylene...)
Show SMILES Nc1ncnc2n(cnc12)C1C(O)C(O)C(CO)C1=C
Show InChI InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)
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n/an/a 80n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)


Article DOI: 10.1021/jm00117a021
BindingDB Entry DOI: 10.7270/Q2VX0H4P
More data for this
Ligand-Target Pair