Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-1 adrenergic receptor' and Ligand = 'BDBM50096780'   

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
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50096780 (1-(4-Octyl-thiazol-2-yl)-2,3-dihydro-1H-indole-5-s...) Show SMILES CCCCCCCCc1csc(n1)N1CCc2cc(ccc12)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 Show InChI InChI=1S/C34H43N5O3S2/c1-2-3-4-5-6-7-10-30-25-43-34(37-30)39-21-18-27-22-31(15-16-32(27)39)44(41,42)38-29-13-11-26(12-14-29)17-20-36-24-33(40)28-9-8-19-35-23-28/h8-9,11-16,19,22-23,25,33,36,38,40H,2-7,10,17-18,20-21,24H2,1H3/t33-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for human Beta-1 adrenergic receptor using [125I]-iodocyanopindolol as radioligand in CHO cells				Bioorg Med Chem Lett 11: 379-82 (2001) BindingDB Entry DOI: 10.7270/Q2CR5SNJ
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