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Compile Data Set for Download or QSAR

Found 1 hit with Last Name = 'hedrick' and Initial = 'e'   
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
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Similars

PDB
US Patent
n/an/a 0.740n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
Test compounds were serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inh...


US Patent US10143704 (2018)


BindingDB Entry DOI: 10.7270/Q2FB551H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)