Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor' and Ligand = 'BDBM50096768'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50096768 (CHEMBL120238 | Cyanoguanidine derivative) Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2cccc3N(CCc23)c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)=NC#N)cc1)c1cccnc1 |w:38.42| Show InChI InChI=1S/C35H31F3N8O2S/c36-35(37,38)48-27-12-8-24(9-13-27)30-21-49-34(45-30)46-18-15-28-29(4-1-5-31(28)46)44-33(42-22-39)43-26-10-6-23(7-11-26)14-17-41-20-32(47)25-3-2-16-40-19-25/h1-13,16,19,21,32,41,47H,14-15,17-18,20H2,(H2,42,43,44)/t32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]-iodocyanopindolol as radioligand in CHO cells				Bioorg Med Chem Lett 11: 379-82 (2001) BindingDB Entry DOI: 10.7270/Q2CR5SNJ
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