Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-2' and Ligand = 'BDBM50244151'   

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
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50244151 (CHEMBL4083870 | US10533010, Example I-345 | US1120...) Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc2c(cn(C)c12)C(O)=O |(47.37,-23.92,;45.91,-23.45,;45.43,-21.99,;43.89,-21.99,;42.98,-20.75,;43.41,-23.46,;41.95,-23.94,;44.66,-24.36,;44.67,-25.91,;43.34,-26.68,;42.01,-25.91,;43.34,-28.22,;44.68,-28.99,;46.01,-28.22,;47.48,-28.7,;47.96,-30.17,;49.47,-30.49,;49.94,-31.95,;51.45,-32.27,;51.93,-33.73,;53.43,-34.05,;53.91,-35.51,;55.41,-35.82,;52.87,-36.66,;53.35,-38.12,;51.37,-36.34,;50.34,-37.48,;50.89,-34.88,;48.39,-27.44,;49.95,-27.51,;50.56,-28.92,;50.97,-26.33,;50.68,-24.8,;49.31,-24.07,;47.89,-24.69,;47.48,-26.19,;46.01,-26.67,;52.46,-26.73,;53.53,-25.64,;55.02,-26.04,;55.42,-27.53,;54.33,-28.62,;54.4,-30.15,;52.97,-30.7,;52.01,-29.5,;50.51,-29.9,;52.84,-28.22,;55.7,-30.99,;57.07,-30.29,;55.61,-32.53,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay				J Med Chem 61: 2410-2421 (2018) Article DOI: 10.1021/acs.jmedchem.7b01155 BindingDB Entry DOI: 10.7270/Q2125W3M
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