Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 [44-168]' and Ligand = 'BDBM205451'   

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
Bromodomain-containing protein 4 [44-168] (Homo sapiens (Human))	BDBM205451 (IBETx2-PEG4 (33)) Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:61.65,7.7,(-5.92,-.12,;-4.58,.65,;-3.25,1.42,;-1.92,.65,;-.58,1.42,;.75,.65,;1.23,-.81,;.22,-1.75,;-1.32,-1.36,;.66,-2.92,;2.2,-2.92,;2.97,-4.25,;2.2,-5.59,;.66,-5.59,;-.11,-4.25,;2.77,-.81,;3.54,-2.15,;3.24,.65,;4.58,1.42,;5.67,.63,;5.67,-.66,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;27.2,.22,;28.53,-.55,;28.42,-2.64,;29.62,.54,;30.95,-.23,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,;37.45,.54,;38.78,-.23,;40.11,-1,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;2.08,1.42,;2.08,2.96,;.75,3.73,;-.58,2.96,;-1.92,3.73,;-3.25,2.96,;-4.58,3.73,;-5.92,2.96,;-5.92,1.42,;-7.01,4.05,;-6.31,5.42,;-4.79,5.18,;-3.7,6.27,)| Show InChI InChI=1S/C60H66N12O12/c1-35-55(39(5)83-67-35)43-27-47-41(29-51(43)77-7)57-49(31-65-47)69(59(75)71(57)37(3)45-13-9-11-15-61-45)33-53(73)63-17-19-79-21-23-81-25-26-82-24-22-80-20-18-64-54(74)34-70-50-32-66-48-28-44(56-36(2)68-84-40(56)6)52(78-8)30-42(48)58(50)72(60(70)76)38(4)46-14-10-12-16-62-46/h9-16,27-32,37-38H,17-26,33-34H2,1-8H3,(H,63,73)(H,64,74)/t37-,38+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73.7	n/a	n/a	n/a	n/a	7.5	25
Dana-Farber Cancer Institute					Assay Description Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair