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BDBM50300882 (2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol::CHEMBL577902

SMILES: CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=RZECJIGAYNYQAD-WOUKDFQISA-N

Data: 4 KI

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 4 hits for monomerid = 50300882   
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))
BDBM50300882
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...)
Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
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PubMed
1.27E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50300882
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...)
Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
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1.35E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50300882
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...)
Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
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1.14E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50300882
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...)
Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
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1.52E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair