Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-2' and Ligand = 'BDBM178880'   

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 (Mus musculus (Mouse))	BDBM178880 (US9125913, 452) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:63,(16.76,-3.2,;15.22,-3.25,;16.04,-1.95,;13.89,-2.48,;12.56,-3.25,;12.56,-4.79,;11.22,-5.56,;9.89,-4.79,;9.89,-3.25,;8.56,-2.48,;7.22,-3.25,;7.22,-4.79,;8.56,-5.56,;5.89,-2.48,;5.89,-.94,;4.55,-.17,;3.22,-.94,;1.89,-.17,;.55,-.94,;1.89,1.37,;.55,2.14,;1.32,3.47,;-.22,.8,;-.78,2.91,;-2.11,2.14,;-3.45,2.91,;-3.45,4.45,;-4.78,5.22,;-6.12,4.45,;-6.12,2.91,;-7.45,2.14,;-8.78,2.91,;-8.78,4.45,;-7.45,5.22,;-10.12,2.14,;-10.12,.6,;-11.45,-.17,;-12.78,.6,;-12.78,2.14,;-11.45,2.91,;-2.11,5.22,;-.78,4.45,;-2.11,6.76,;-.78,7.53,;-3.45,7.53,;3.22,-2.48,;1.89,-3.25,;1.89,-4.79,;3.22,-5.56,;3.22,-7.1,;1.89,-7.87,;.55,-7.1,;-.91,-7.58,;-1.82,-6.33,;-.91,-5.09,;.55,-5.56,;4.55,-3.25,;13.89,-5.56,;15.22,-4.79,;13.89,-7.1,;15.22,-7.87,;15.22,-9.41,;13.89,-10.18,;13.89,-11.72,;12.56,-9.41,;12.56,-7.87,)| Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)19-18-34(41(30-49)33-6-8-35(50)9-7-33)31-55-20-22-56(23-21-55)38-14-16-40(46(28-38)65-45-5-3-4-43-47(45)52-32-51-43)48(59)54-66(62,63)39-15-17-42(44(29-39)58(60)61)53-36-10-12-37(13-11-36)57-24-26-64-27-25-57/h3-9,14-17,28-29,32,36-37,53H,10-13,18-27,30-31H2,1-2H3,(H,51,52)(H,54,59)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...				US Patent US9125913 (2015) BindingDB Entry DOI: 10.7270/Q29Z93PP
					More data for this Ligand-Target Pair