new BindingDB logo
myBDB logout

BDBM50273312 6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)phenyl)-7-hydroxy-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione::CHEMBL506179

SMILES: CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1

InChI Key: InChIKey=REAPVGFCEFRXCU-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 = 50273312   
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))
BDBM50273312
PNG
(6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)pheny...)
Show SMILES CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C31H37N5O5/c1-3-14-35-28-27(30(39)36(15-4-2)31(35)40)32-26(29(28)38)23-10-12-24(13-11-23)41-21-25(37)34-18-16-33(17-19-34)20-22-8-6-5-7-9-22/h5-13,32,38H,3-4,14-21H2,1-2H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.60n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 9780-9 (2008)


Article DOI: 10.1016/j.bmc.2008.09.067
BindingDB Entry DOI: 10.7270/Q21Z448B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50273312
PNG
(6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)pheny...)
Show SMILES CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C31H37N5O5/c1-3-14-35-28-27(30(39)36(15-4-2)31(35)40)32-26(29(28)38)23-10-12-24(13-11-23)41-21-25(37)34-18-16-33(17-19-34)20-22-8-6-5-7-9-22/h5-13,32,38H,3-4,14-21H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
92n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells


Bioorg Med Chem 16: 9780-9 (2008)


Article DOI: 10.1016/j.bmc.2008.09.067
BindingDB Entry DOI: 10.7270/Q21Z448B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50273312
PNG
(6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)pheny...)
Show SMILES CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C31H37N5O5/c1-3-14-35-28-27(30(39)36(15-4-2)31(35)40)32-26(29(28)38)23-10-12-24(13-11-23)41-21-25(37)34-18-16-33(17-19-34)20-22-8-6-5-7-9-22/h5-13,32,38H,3-4,14-21H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
224n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 9780-9 (2008)


Article DOI: 10.1016/j.bmc.2008.09.067
BindingDB Entry DOI: 10.7270/Q21Z448B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50273312
PNG
(6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)pheny...)
Show SMILES CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C31H37N5O5/c1-3-14-35-28-27(30(39)36(15-4-2)31(35)40)32-26(29(28)38)23-10-12-24(13-11-23)41-21-25(37)34-18-16-33(17-19-34)20-22-8-6-5-7-9-22/h5-13,32,38H,3-4,14-21H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
891n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in human HeLa cells


Bioorg Med Chem 16: 9780-9 (2008)


Article DOI: 10.1016/j.bmc.2008.09.067
BindingDB Entry DOI: 10.7270/Q21Z448B
More data for this
Ligand-Target Pair