Reaction Details Report a problem with these data
Target
Histone H3.1 [22-45]
Ligand
BDBM155253
Substrate
n/a
Meas. Tech.
Wild-Type and Mutant PRC2 Enzyme Assays
IC50
<5±0 nM
Citation
 Kuntz, KW; Campbell, JE; Seki, M Substituted benzene compounds US Patent  US10098888 Publication Date 10/16/2018 
Target
Name:
Histone H3.1 [22-45]
Synonyms:
H31_HUMAN | H3C1 | H3FA | H3FB | H3FC HIST1H3C | H3FD | H3FF | H3FH | H3FI | H3FJ | H3FK | H3FL | H3K27me2 | HIST1H3A | HIST1H3B | HIST1H3D | HIST1H3E | HIST1H3F | HIST1H3G | HIST1H3H | HIST1H3I | HIST1H3J
Type:
Enzyme Catalytic Domain
Mol. Mass.:
2699.67
Organism:
Homo sapiens (Human)
Description:
P68431[22-45]
Residue:
26
Sequence:
ATKAARKSAPATGGVKKPHRYRPGGK
  
Inhibitor
Name:
BDBM155253
Synonyms:
US10098888, Compound 1 | US9006242, 1
Type:
Small organic molecule
Emp. Form.:
C35H48N4O4
Mol. Mass.:
588.78
SMILES:
CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
Structure:
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