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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bromodomain testis 1 (BRDT(1))' and Ligand = 'BDBM205440'   
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 testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205440
PNG
(6S+IBET-PEG4 (21))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:40.40,7.7,c:42,(40.11,-1,;38.78,-.23,;37.45,.54,;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,;30.95,-.23,;29.62,.54,;28.53,-.55,;28.42,-2.64,;27.2,.22,;24.75,.2,;23.97,-.57,;22.33,.52,;20.78,-.58,;19.77,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;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,)|
Show InChI InChI=1/C54H60ClN11O9S/c1-31-35(5)76-53-48(31)50(37-11-13-38(55)14-12-37)60-43(52-62-61-36(6)66(52)53)28-46(67)57-16-18-71-20-22-73-24-25-74-23-21-72-19-17-58-47(68)30-64-44-29-59-42-26-40(49-32(2)63-75-34(49)4)45(70-7)27-39(42)51(44)65(54(64)69)33(3)41-10-8-9-15-56-41/h8-15,26-27,29,33,43H,16-25,28,30H2,1-7H3,(H,57,67)(H,58,68)/t33-,43+/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20n/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