Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50211347'   

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))	BDBM50211347 (5-bromo-6-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphen...) Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cnc(Cl)c(Br)c1 |wU:16.17,wD:19.24,(15.77,-6.17,;14.99,-7.5,;13.45,-7.48,;15.74,-8.84,;14.95,-10.16,;13.42,-10.14,;12.63,-11.47,;13.39,-12.82,;14.93,-12.83,;15.71,-11.51,;17.24,-11.53,;18,-12.86,;19.54,-12.88,;20.32,-11.56,;19.57,-10.22,;18.03,-10.21,;21.85,-11.58,;22.64,-10.26,;24.18,-10.28,;24.93,-11.63,;24.14,-12.95,;22.61,-12.93,;26.49,-11.66,;27.26,-10.33,;25.93,-9.56,;28.59,-11.1,;28.02,-8.99,;29.57,-8.98,;30.33,-7.64,;29.55,-6.32,;30.31,-4.97,;28,-6.33,;27.21,-5.01,;27.25,-7.67,)| Show InChI InChI=1S/C24H32BrClN4O3S/c1-17(2)33-23-6-4-3-5-22(23)30-13-11-29(12-14-30)19-9-7-18(8-10-19)28-34(31,32)20-15-21(25)24(26)27-16-20/h3-6,15-19,28H,7-14H2,1-2H3/t18-,19-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	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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