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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 = 'BDBM50117102'   
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))
BDBM50117102
PNG
(CHEMBL3613135)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccccn2)c1C#N
Show InChI InChI=1S/C23H16N6OS2/c1-30-16-7-5-14(6-8-16)20-17(10-24)21(26)29-22(18(20)11-25)31-12-15-13-32-23(28-15)19-4-2-3-9-27-19/h2-9,13H,12H2,1H3,(H2,26,29)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
9.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117102
PNG
(CHEMBL3613135)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccccn2)c1C#N
Show InChI InChI=1S/C23H16N6OS2/c1-30-16-7-5-14(6-8-16)20-17(10-24)21(26)29-22(18(20)11-25)31-12-15-13-32-23(28-15)19-4-2-3-9-27-19/h2-9,13H,12H2,1H3,(H2,26,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 7.60n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair