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BDBM50106536 2'-AMINO-2'-DEOXYADENOSINE::2-aminoadenosine::4-Amino-5-(6-amino-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol::CHEMBL133809::cid_100053

SMILES: N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12

InChI Key: InChIKey=CQKMBZHLOYVGHW-QYYRPYCUSA-N

Data: 5 KI  1 EC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50106536   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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PubMed
>10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at rat brain Adenosine A2A receptor in CHO cells


J Med Chem 44: 4125-36 (2001)

More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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PubMed
>10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at rat adenosine A3 receptor in RBL-2H3 cells


J Med Chem 44: 4125-36 (2001)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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>10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at rat brain Adenosine A1 receptor


J Med Chem 44: 4125-36 (2001)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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PubMed
301n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells


J Med Chem 44: 4125-36 (2001)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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PubMed
1.00E+6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells


J Med Chem 44: 4125-36 (2001)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50106536
PNG
(2'-AMINO-2'-DEOXYADENOSINE | 2-aminoadenosine | 4-...)
Show SMILES N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
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PCBioAssay
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)

More data for this
Ligand-Target Pair