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BDBM50117223 5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine::CHEMBL331111

SMILES: CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1

InChI Key: InChIKey=MQQDQTRQZFWLNZ-UHFFFAOYSA-N

Data: 5 KI  3 IC50

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 8 hits for monomerid = 50117223   
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 A3


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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0.180n/an/an/an/an/an/an/an/a



Nutrition Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.17-0.20


J Med Chem 45: 3703-8 (2002)


Article DOI: 10.1021/jm010570p
BindingDB Entry DOI: 10.7270/Q2154GCW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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0.180n/an/an/an/an/an/an/an/a



Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor expressed in HEK-293 cells


Bioorg Med Chem Lett 14: 2443-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.010
BindingDB Entry DOI: 10.7270/Q21C1W9W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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398n/an/an/an/an/an/an/an/a



Nutrition Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 256-620


J Med Chem 45: 3703-8 (2002)


Article DOI: 10.1021/jm010570p
BindingDB Entry DOI: 10.7270/Q2154GCW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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892n/an/an/an/an/an/an/an/a



Nutrition Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells; Range 811-982


J Med Chem 45: 3703-8 (2002)


Article DOI: 10.1021/jm010570p
BindingDB Entry DOI: 10.7270/Q2154GCW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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1.03E+3n/an/an/an/an/an/an/an/a



Nutrition Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; Range 772-1390


J Med Chem 45: 3703-8 (2002)


Article DOI: 10.1021/jm010570p
BindingDB Entry DOI: 10.7270/Q2154GCW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Nutrition Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 binding to human Adenosine A2A receptor expressed in HEK-293 cells


J Med Chem 45: 3703-8 (2002)


Article DOI: 10.1021/jm010570p
BindingDB Entry DOI: 10.7270/Q2154GCW
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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n/an/a<0.100n/an/an/an/an/an/a



Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 2443-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.010
BindingDB Entry DOI: 10.7270/Q21C1W9W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50117223
PNG
(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A2A receptor expressed in HEK-293 cells


Bioorg Med Chem Lett 14: 2443-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.010
BindingDB Entry DOI: 10.7270/Q21C1W9W
More data for this
Ligand-Target Pair