BindingDB logo
myBDB logout

BDBM50139870 4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid::CHEMBL268617

SMILES: CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O

InChI Key: InChIKey=PCKXZNBJTANMBU-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50139870   
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))
BDBM50139870
PNG
(4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C15H16N4O5S/c1-2-3-8-19-14(20)11-13(18-15(19)21)17-12(16-11)9-4-6-10(7-5-9)25(22,23)24/h4-7H,2-3,8H2,1H3,(H,16,17)(H,18,21)(H,22,23,24)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
70n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A2B receptor using [3H]-ZM-241,385 in CHO cell membranes


J Med Chem 47: 1031-43 (2004)


Article DOI: 10.1021/jm0310030
BindingDB Entry DOI: 10.7270/Q2J38S05
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50139870
PNG
(4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C15H16N4O5S/c1-2-3-8-19-14(20)11-13(18-15(19)21)17-12(16-11)9-4-6-10(7-5-9)25(22,23)24/h4-7H,2-3,8H2,1H3,(H,16,17)(H,18,21)(H,22,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
475n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Dispalcement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations


J Med Chem 47: 1031-43 (2004)


Article DOI: 10.1021/jm0310030
BindingDB Entry DOI: 10.7270/Q2J38S05
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50139870
PNG
(4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8...)
Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C15H16N4O5S/c1-2-3-8-19-14(20)11-13(18-15(19)21)17-12(16-11)9-4-6-10(7-5-9)25(22,23)24/h4-7H,2-3,8H2,1H3,(H,16,17)(H,18,21)(H,22,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.07E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]-MSX-2 from adenosine A2A receptor of rat brain striatal membranes


J Med Chem 47: 1031-43 (2004)


Article DOI: 10.1021/jm0310030
BindingDB Entry DOI: 10.7270/Q2J38S05
More data for this
Ligand-Target Pair