Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50211307'   

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))	BDBM50211307 (CHEMBL429623 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...) Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C)[N+]([O-])=O |wU:15.19,12.12,(6.24,-24.33,;7.01,-22.99,;6.24,-21.67,;7.01,-20.33,;6.24,-18.99,;4.7,-18.99,;3.93,-20.33,;4.7,-21.67,;3.93,-22.99,;2.59,-22.22,;5.26,-23.76,;3.16,-24.33,;1.62,-24.33,;.85,-25.66,;-.69,-25.66,;-1.46,-24.33,;-.69,-22.99,;.85,-22.99,;-3,-24.33,;-3.78,-25.66,;-5.32,-25.66,;-6.09,-24.33,;-5.32,-22.99,;-3.78,-22.99,;-7.63,-24.33,;-8.4,-25.66,;-9.94,-25.66,;-10.71,-24.33,;-9.94,-22.99,;-8.4,-22.99,;-7.63,-21.67,;-8.4,-20.33,;-7.63,-18.99,;-9.94,-20.33,;3.93,-17.66,;4.7,-16.33,;2.39,-17.66,)| Show InChI InChI=1S/C26H36N4O6S/c1-19(2)36-24-7-5-4-6-23(24)29-16-14-28(15-17-29)21-10-8-20(9-11-21)27-37(33,34)26-18-22(30(31)32)12-13-25(26)35-3/h4-7,12-13,18-21,27H,8-11,14-17H2,1-3H3/t20-,21+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.30	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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