Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50088392'   

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))	BDBM50088392 (2-(3-Fluoro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoin...) Show SMILES CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3C(=O)N(C(=O)c3c2)c2cccc(F)c2)CC1 Show InChI InChI=1S/C30H31FN4O5/c1-2-40-27-9-4-3-8-26(27)34-14-12-33(13-15-34)19-23(36)18-32-28(37)20-10-11-24-25(16-20)30(39)35(29(24)38)22-7-5-6-21(31)17-22/h3-11,16-17,23,36H,2,12-15,18-19H2,1H3,(H,32,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The R.W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand				J Med Chem 43: 2183-95 (2000) BindingDB Entry DOI: 10.7270/Q2XW4J20
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