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BDBM50140963 CHEMBL445056::N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-2-(3-methoxy-phenyl)-acetamide

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2cccc(OC)c2)nn1C

InChI Key: InChIKey=DRASKOGBHVFRNI-UHFFFAOYSA-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 = 50140963   
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 A2b


(Homo sapiens (Human))
BDBM50140963
PNG
(CHEMBL445056 | N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2cccc(OC)c2)nn1C
Show InChI InChI=1S/C24H29N7O4/c1-5-10-30-22-20(23(33)31(11-6-2)24(30)34)26-21(27-22)17-14-18(28-29(17)3)25-19(32)13-15-8-7-9-16(12-15)35-4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)(H,25,28,32)
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Article
PubMed
96n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50140963
PNG
(CHEMBL445056 | N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2cccc(OC)c2)nn1C
Show InChI InChI=1S/C24H29N7O4/c1-5-10-30-22-20(23(33)31(11-6-2)24(30)34)26-21(27-22)17-14-18(28-29(17)3)25-19(32)13-15-8-7-9-16(12-15)35-4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)(H,25,28,32)
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50140963
PNG
(CHEMBL445056 | N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2cccc(OC)c2)nn1C
Show InChI InChI=1S/C24H29N7O4/c1-5-10-30-22-20(23(33)31(11-6-2)24(30)34)26-21(27-22)17-14-18(28-29(17)3)25-19(32)13-15-8-7-9-16(12-15)35-4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)(H,25,28,32)
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50140963
PNG
(CHEMBL445056 | N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2cccc(OC)c2)nn1C
Show InChI InChI=1S/C24H29N7O4/c1-5-10-30-22-20(23(33)31(11-6-2)24(30)34)26-21(27-22)17-14-18(28-29(17)3)25-19(32)13-15-8-7-9-16(12-15)35-4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)(H,25,28,32)
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair