BindingDB logo
myBDB logout

BDBM50095606 4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-ylmethyl)-benzenesulfonyl fluoride::CHEMBL359066

SMILES: CCCn1c(=O)n(Cc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1

InChI Key: InChIKey=WAKCZXOWEGJALQ-UHFFFAOYSA-N

Data: 2 IC50  1 Kd

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 = 50095606   
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


(Homo sapiens (human))
BDBM50095606
PNG
(4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahy...)
Show SMILES CCCn1c(=O)n(Cc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C21H25FN4O4S/c1-2-12-25-20(27)17-19(24-18(23-17)15-6-4-3-5-7-15)26(21(25)28)13-14-8-10-16(11-9-14)31(22,29)30/h8-11,15H,2-7,12-13H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 165n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50095606
PNG
(4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahy...)
Show SMILES CCCn1c(=O)n(Cc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C21H25FN4O4S/c1-2-12-25-20(27)17-19(24-18(23-17)15-6-4-3-5-7-15)26(21(25)28)13-14-8-10-16(11-9-14)31(22,29)30/h8-11,15H,2-7,12-13H2,1H3,(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ZM-241,385 binding to adenosine A2A receptor(AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50095606
PNG
(4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahy...)
Show SMILES CCCn1c(=O)n(Cc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C21H25FN4O4S/c1-2-12-25-20(27)17-19(24-18(23-17)15-6-4-3-5-7-15)26(21(25)28)13-14-8-10-16(11-9-14)31(22,29)30/h8-11,15H,2-7,12-13H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.320n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair