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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 (BRD4)' and Ligand = 'BDBM205446'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM205446
PNG
(2S+IBET-PEG3 (26))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:59.65,c:6,(-7.04,.67,;-5.55,1.41,;-4.29,.29,;-4.45,-1.26,;-3.21,1.04,;-1.88,.27,;-1.26,-1.14,;.23,-1.54,;1.47,-.62,;2.95,-1.02,;3.72,-2.36,;3.79,.27,;2.82,1.46,;1.52,.91,;.36,1.92,;.51,3.48,;1.84,4.25,;-.9,4.11,;-1.93,2.97,;-1.16,1.63,;5.34,.14,;5.75,-1.4,;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,;19.44,.19,;20.78,-.58,;22.36,.11,;24.13,-1.1,;24.02,-3.19,;25.22,-.01,;26.55,-.78,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,;33.05,-.01,;34.38,-.78,;35.71,-1.55,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;.63,-3.03,;2.11,-3.43,;2.51,-4.91,;1.42,-6,;1.82,-7.49,;-.06,-5.6,;-.46,-4.12,)|
Show InChI InChI=1/C53H56ClN11O10S/c1-29-45-47(34-11-13-35(54)14-12-34)59-40(26-44(67)71-7)50-61-60-33(5)65(50)52(45)76-49(29)51(68)57-17-19-73-21-23-74-22-20-72-18-16-56-43(66)28-63-41-27-58-39-24-37(46-30(2)62-75-32(46)4)42(70-6)25-36(39)48(41)64(53(63)69)31(3)38-10-8-9-15-55-38/h8-15,24-25,27,31,40H,16-23,26,28H2,1-7H3,(H,56,66)(H,57,68)/t31-,40?/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11.3n/an/an/an/a7.525



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