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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor' and Ligand = 'BDBM50089491'   
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
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50089491
PNG
(4-{5-[(4-Fluoro-phenyl)-methanesulfonylamino-methy...)
Show SMILES CS(=O)(=O)NC(c1nc(no1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN6O6S2/c1-45(40,41)38-29(22-6-10-25(32)11-7-22)31-35-30(36-44-31)23-8-14-27(15-9-23)46(42,43)37-26-12-4-21(5-13-26)16-18-34-20-28(39)24-3-2-17-33-19-24/h2-15,17,19,28-29,34,37-39H,16,18,20H2,1H3/t28-,29?/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1431-4 (2000)


BindingDB Entry DOI: 10.7270/Q24B30JM
More data for this
Ligand-Target Pair