Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50211350'   

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
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50211350 (2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...) Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F |wU:16.17,wD:19.24,(-6.34,-28.26,;-7.12,-29.59,;-8.66,-29.57,;-6.37,-30.93,;-7.16,-32.25,;-8.7,-32.23,;-9.48,-33.56,;-8.72,-34.91,;-7.18,-34.92,;-6.4,-33.6,;-4.87,-33.62,;-4.11,-34.95,;-2.57,-34.97,;-1.79,-33.65,;-2.54,-32.31,;-4.08,-32.3,;-.26,-33.67,;.53,-32.35,;2.07,-32.37,;2.82,-33.72,;2.03,-35.04,;.5,-35.02,;4.38,-33.75,;5.15,-32.42,;3.82,-31.65,;6.48,-33.19,;5.91,-31.08,;5.14,-29.76,;5.89,-28.42,;7.44,-28.4,;8.22,-29.73,;7.46,-31.07,;8.24,-32.4,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-24-9-5-4-8-23(24)29-17-15-28(16-18-29)21-13-11-20(12-14-21)27-33(30,31)25-10-6-3-7-22(25)26/h3-10,19-21,27H,11-18H2,1-2H3/t20-,21-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development L.L.C. Curated by ChEMBL					Assay Description Binding affinity to human cloned adrenergic alpha1A receptor				Bioorg Med Chem Lett 17: 3292-7 (2007) Article DOI: 10.1016/j.bmcl.2007.04.008 BindingDB Entry DOI: 10.7270/Q2PG1RDH
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