Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Tumor necrosis factor receptor superfamily member 1A' and Ligand = 'BDBM50123300'   

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 receptor superfamily member 1A (Homo sapiens (Human))	BDBM50123300 (1,3-Diethyl-5-(5-nitro-1H-indol-3-ylmethylene)-2-t...) Show SMILES CCN1C(=O)C(=Cc2c[nH]c3ccc(cc23)[N+]([O-])=O)C(=O)N(CC)C1=S |(18.65,-7.89,;17.34,-7.08,;17.41,-5.54,;18.73,-4.74,;20.08,-5.48,;18.69,-3.2,;20,-2.41,;21.35,-3.16,;21.54,-4.67,;23.05,-4.97,;23.79,-3.62,;25.29,-3.27,;25.74,-1.8,;24.66,-.66,;23.17,-1.03,;22.74,-2.5,;25.11,.82,;26.6,1.18,;24.05,1.94,;17.34,-2.46,;17.32,-.92,;16.03,-3.25,;14.7,-2.43,;13.35,-3.18,;16.06,-4.79,;14.74,-5.58,)| Show InChI InChI=1S/C17H16N4O4S/c1-3-19-15(22)13(16(23)20(4-2)17(19)26)7-10-9-18-14-6-5-11(21(24)25)8-12(10)14/h5-9,18H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of TNF-alpha binding to TNFRc1				Bioorg Med Chem Lett 13: 533-8 (2003) BindingDB Entry DOI: 10.7270/Q2X929N3
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