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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50039680'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039680
PNG
(8-(2,5-Dioxo-2,5-dihydro-pyrrol-1-ylmethyl)-1,3-di...)
Show SMILES CCCn1c2nc(CN3C(=O)C=CC3=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C16H19N5O4/c1-3-7-19-14-13(15(24)20(8-4-2)16(19)25)17-10(18-14)9-21-11(22)5-6-12(21)23/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/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))
BDBM50039680
PNG
(8-(2,5-Dioxo-2,5-dihydro-pyrrol-1-ylmethyl)-1,3-di...)
Show SMILES CCCn1c2nc(CN3C(=O)C=CC3=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C16H19N5O4/c1-3-7-19-14-13(15(24)20(8-4-2)16(19)25)17-10(18-14)9-21-11(22)5-6-12(21)23/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.730n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding of [3H]-CPX to A1 adenosine receptor of 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