Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Tumor necrosis factor' and Ligand = 'BDBM50081310'   

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
Tumor necrosis factor (Homo sapiens (Human))	BDBM50081310 (4-(6,7-Dimethoxy-1-oxo-1H-isoquinolin-2-yl)-butyri...) Show SMILES COc1cc2ccn(CCCC(=O)OCCN3CCOCC3)c(=O)c2cc1OC Show InChI InChI=1S/C21H28N2O6/c1-26-18-14-16-5-7-23(21(25)17(16)15-19(18)27-2)6-3-4-20(24)29-13-10-22-8-11-28-12-9-22/h5,7,14-15H,3-4,6,8-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.				J Med Chem 42: 3860-73 (1999) BindingDB Entry DOI: 10.7270/Q2TH8NDH
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