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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase, H3 lysine-79 specific' and Ligand = 'BDBM50443022'   
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))
BDBM50443022
PNG
(CHEMBL3087499)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,wD:10.11,8.8,(17.44,-23.16,;18.74,-23.98,;20.1,-23.26,;18.69,-25.52,;19.97,-26.37,;21.35,-25.69,;21.85,-24.23,;23.39,-24.25,;23.84,-25.72,;25.3,-26.21,;22.59,-26.61,;22.57,-28.15,;24.31,-23.01,;23.41,-21.76,;24.32,-20.51,;25.79,-20.99,;27.12,-20.22,;27.11,-18.68,;28.45,-20.99,;28.46,-22.54,;27.12,-23.31,;25.79,-22.54,;17.35,-26.28,;15.88,-25.87,;15.47,-27.36,;14.13,-28.12,;12.8,-27.34,;11.46,-28.11,;11.51,-29.65,;10.06,-30.17,;9.48,-31.58,;7.97,-31.79,;7.02,-30.57,;7.61,-29.15,;9.13,-28.95,;9.99,-27.68,;5.48,-30.57,;4.71,-29.24,;4.71,-31.91,;3.94,-30.56,;16.95,-27.77,)|
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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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 9n/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation by cell based assay


J Med Chem 56: 8972-83 (2013)


Article DOI: 10.1021/jm4007752
BindingDB Entry DOI: 10.7270/Q2D50PDQ
More data for this
Ligand-Target Pair