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BDBM50086163 CHEMBL17294::N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylamide

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1

InChI Key: InChIKey=BVIGNHBNZOHTOP-FMIVXFBMSA-N

Data: 6 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 6 hits for monomerid = 50086163   
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))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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3.94n/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 A2b


(Homo sapiens (Human))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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16.7n/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 A3


(Homo sapiens (Human))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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31n/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 A1


(Homo sapiens (Human))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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105n/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))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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223n/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))
BDBM50086163
PNG
(CHEMBL17294 | N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(=O)NN2C(=O)C(C)=C(C)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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406n/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