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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 = 'BDBM50003692'   
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))
BDBM50003692
PNG
(CHEMBL3234945)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
14n/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 after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003692
PNG
(CHEMBL3234945)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 4.90n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair