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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50453654'   
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


(Rattus norvegicus (rat))		BDBM50453654
PNG
(CHEMBL2113697)
Show SMILES CNC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)[C@@H](O1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O5S/c1-22-17(28)12-7-13(32-33(2,29)30)18(31-12)27-9-24-14-15(25-19(20)26-16(14)27)23-8-10-4-3-5-11(21)6-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,22,28)(H,23,25,26)/t12-,13+,18+/m0/s1
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Similars
PubMed
 1.29E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor from rat brain.

J Med Chem 38: 1720-35 (1995)


BindingDB Entry DOI: 10.7270/Q21Z453H
More data for this
Ligand-Target Pair