Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 [44-168]' and Ligand = 'BDBM205447'   

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))	BDBM205447 (2S+IBET-PEG4 (27)) Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:62.68,c:6,(-6.17,1.55,;-4.68,2.29,;-3.42,1.17,;-3.58,-.38,;-2.34,1.92,;-1.01,1.15,;-.39,-.26,;1.1,-.66,;2.34,.25,;3.82,-.15,;3.93,-1.48,;4.66,1.15,;3.69,2.34,;2.39,1.79,;1.23,2.8,;1.38,4.36,;2.71,5.13,;-.03,4.99,;-1.06,3.84,;-.29,2.51,;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,;1.5,-2.15,;2.98,-2.55,;3.38,-4.04,;2.29,-5.12,;2.69,-6.61,;.81,-4.73,;.41,-3.24,)| Show InChI InChI=1S/C55H60ClN11O11S/c1-31-47-49(36-11-13-37(56)14-12-36)61-42(28-46(69)73-7)52-63-62-35(5)67(52)54(47)79-51(31)53(70)59-17-19-75-21-23-77-25-24-76-22-20-74-18-16-58-45(68)30-65-43-29-60-41-26-39(48-32(2)64-78-34(48)4)44(72-6)27-38(41)50(43)66(55(65)71)33(3)40-10-8-9-15-57-40/h8-15,26-27,29,33,42H,16-25,28,30H2,1-7H3,(H,58,68)(H,59,70)/t33-,42?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10.3	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