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BDBM50039697 Bromo-acetic acid 2-(8-cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-1-methyl-ethyl ester::CHEMBL91604

SMILES: CCCn1c(=O)n(CC(C)OC(=O)CBr)c2nc([nH]c2c1=O)C1CCCC1

InChI Key: InChIKey=LTYRNKXCUTXKGC-UHFFFAOYSA-N

Data: 1 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 2 hits for monomerid = 50039697   
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))
BDBM50039697
PNG
(Bromo-acetic acid 2-(8-cyclopentyl-2,6-dioxo-1-pro...)
Show SMILES CCCn1c(=O)n(CC(C)OC(=O)CBr)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C18H25BrN4O4/c1-3-8-22-17(25)14-16(21-15(20-14)12-6-4-5-7-12)23(18(22)26)10-11(2)27-13(24)9-19/h11-12H,3-10H2,1-2H3,(H,20,21)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50039697
PNG
(Bromo-acetic acid 2-(8-cyclopentyl-2,6-dioxo-1-pro...)
Show SMILES CCCn1c(=O)n(CC(C)OC(=O)CBr)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C18H25BrN4O4/c1-3-8-22-17(25)14-16(21-15(20-14)12-6-4-5-7-12)23(18(22)26)10-11(2)27-13(24)9-19/h11-12H,3-10H2,1-2H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.10n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair