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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 = 'BDBM50341190'   
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))		BDBM50341190
PNG
(CHEMBL1760895 | trans-N-(4-(7-(N-ethylacetamido)-4...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](CC3)NC(=O)c3cccc(c3)C(F)(F)F)sc12 |r,wU:18.17,wD:21.24,(-11.53,-48.22,;-11.53,-46.68,;-10.19,-45.91,;-8.85,-46.68,;-7.52,-45.91,;-8.85,-48.22,;-10.19,-44.37,;-11.53,-43.6,;-11.53,-42.05,;-10.19,-41.28,;-10.2,-39.74,;-8.87,-38.97,;-8.86,-42.05,;-7.38,-41.57,;-6.47,-42.82,;-4.93,-42.82,;-4.16,-41.49,;-4.93,-40.15,;-2.63,-41.48,;-1.86,-40.14,;-.32,-40.15,;.45,-41.49,;-.32,-42.82,;-1.86,-42.82,;1.99,-41.49,;2.76,-42.83,;1.99,-44.16,;4.29,-42.82,;5.05,-44.15,;6.58,-44.14,;7.34,-42.81,;6.56,-41.49,;5.03,-41.5,;7.32,-40.15,;8.86,-40.14,;6.54,-38.82,;8.08,-38.8,;-7.38,-44.08,;-8.86,-43.6,)|
Show InChI InChI=1S/C27H29F3N4O4S/c1-4-34(15(2)35)20-12-13-21(38-3)22-23(20)39-26(32-22)33-24(36)16-8-10-19(11-9-16)31-25(37)17-6-5-7-18(14-17)27(28,29)30/h5-7,12-14,16,19H,4,8-11H2,1-3H3,(H,31,37)(H,32,33,36)/t16-,19-
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Similars
Article
PubMed
 7n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr

Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair