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BDBM50037440 (E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid::3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid::CHEMBL16997

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1

InChI Key: InChIKey=UGCOFEOEBHUEHA-UHFFFAOYSA-N

Data: 14 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 14 hits for monomerid = 50037440   
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))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-PIA from adenosine A1 receptors of rat brain membrane


J Med Chem 37: 3373-82 (1994)


Article DOI: 10.1021/jm00046a022
BindingDB Entry DOI: 10.7270/Q28914WW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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15n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]-R-PIA radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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15n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor


J Med Chem 45: 1500-10 (2002)


Article DOI: 10.1021/jm011049y
BindingDB Entry DOI: 10.7270/Q2X929MN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PSB-11 binding to human Adenosine A3 receptor


J Med Chem 45: 1500-10 (2002)


Article DOI: 10.1021/jm011049y
BindingDB Entry DOI: 10.7270/Q2X929MN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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30n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]-IABA radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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60n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor


J Med Chem 45: 1500-10 (2002)


Article DOI: 10.1021/jm011049y
BindingDB Entry DOI: 10.7270/Q2X929MN
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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140n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK-293 cells in presence of [125I]-IABA radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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190n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK-293 cells in presence of [125I]-iodo-ZM241385 radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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800n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MSX-2 binding to rat adenosine A2A receptor


J Med Chem 45: 1500-10 (2002)


Article DOI: 10.1021/jm011049y
BindingDB Entry DOI: 10.7270/Q2X929MN
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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800n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane


J Med Chem 37: 3373-82 (1994)


Article DOI: 10.1021/jm00046a022
BindingDB Entry DOI: 10.7270/Q28914WW
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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800n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]-CGS-21,680 radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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1.50E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA


J Med Chem 37: 3373-82 (1994)


Article DOI: 10.1021/jm00046a022
BindingDB Entry DOI: 10.7270/Q28914WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50037440
PNG
((E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1
Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)
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1.50E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against rat adenosine A3 receptor using [125I]-I-AB-MECA or [125 I]IABA


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair