Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bcl2-associated agonist of cell death' and Ligand = 'BDBM50373072'   

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
Bcl2-associated agonist of cell death (Homo sapiens (Human))	BDBM50373072 (CHEMBL402005) Show SMILES [O-][N+](=O)c1cc(ccc1NCCS1=CC=CC=C1)S(=O)(=O)NC(=O)c1ccc(cc1)-c1ccc(F)cc1 |c:15,17,t:13,(4.19,-10.53,;2.85,-9.76,;2.84,-8.22,;1.51,-10.54,;.19,-9.79,;-1.13,-10.55,;-1.14,-12.08,;.19,-12.85,;1.51,-12.08,;2.85,-12.85,;4.18,-12.08,;5.52,-12.85,;6.85,-12.08,;8.19,-12.85,;9.52,-12.08,;9.52,-10.54,;8.17,-9.77,;6.85,-10.55,;-2.46,-9.78,;-1.69,-8.45,;-3.21,-11.13,;-3.79,-9.02,;-5.13,-9.8,;-6.46,-9.04,;-5.12,-11.34,;-3.78,-12.11,;-3.77,-13.65,;-5.1,-14.42,;-6.44,-13.66,;-6.45,-12.13,;-5.09,-15.96,;-6.42,-16.73,;-6.42,-18.28,;-5.09,-19.05,;-5.09,-20.59,;-3.74,-18.28,;-3.75,-16.72,)| Show InChI InChI=1S/C26H22FN3O5S2/c27-22-10-8-20(9-11-22)19-4-6-21(7-5-19)26(31)29-37(34,35)23-12-13-24(25(18-23)30(32)33)28-14-17-36-15-2-1-3-16-36/h1-13,15-16,18,28H,14,17H2,(H,29,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to Bcl-XL				Nature 450: 1001-1009 (2007) Article DOI: 10.1038/nature06526 BindingDB Entry DOI: 10.7270/Q24Q7VTV
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