Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50081817'   

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))	BDBM50081817 (2-Ethyl-6-(4-methoxy-butyl)-4-(4-nitro-phenyl)-1,4...) Show SMILES CCC1=NC(CCCCOC)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:10,t:2| Show InChI InChI=1S/C40H49N5O5/c1-3-33-36(38(41)46)35(29-18-20-32(21-19-29)45(48)49)37(34(43-33)17-10-11-28-50-2)39(47)42-24-12-25-44-26-22-40(23-27-44,30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-9,13-16,18-21,35-36H,3,10-12,17,22-28H2,1-2H3,(H2,41,46)(H,42,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Binding affinity against human Alpha-1a adrenergic receptor				Bioorg Med Chem Lett 9: 2843-8 (1999) BindingDB Entry DOI: 10.7270/Q2NK3FJ2
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