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BDBM50110992 8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-phenyl}-1-butyl-3,7-dihydro-purine-2,6-dione::CHEMBL38304

InChI string: InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)

SMILES: CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1

InChI Key: InChIKey=AARZBDDJPFYPSG-UHFFFAOYSA-N

Data: 5 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50110992   
Target
(Institution)
LigandTarget
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))
BDBM50110992
PNG
(8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)
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PubMed
1.30n/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)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50110992
PNG
(8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)
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PubMed
37n/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)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50110992
PNG
(8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)
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PubMed
122n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CCPA binding to human recombinant Adenosine A1 receptor


J Med Chem 45: 1500-10 (2002)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50110992
PNG
(8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)
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475n/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)

More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50110992
PNG
(8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)
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PubMed
550n/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)

More data for this
Ligand-Target Pair