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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase EHMT1' and Ligand = 'BDBM50268879'   
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 EHMT1


(Homo sapiens (Human))
BDBM50268879
PNG
(CHEMBL4094717)
Show SMILES COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C1CCCC1
Show InChI InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as ...


Bioorg Med Chem 25: 4414-4423 (2017)


Article DOI: 10.1016/j.bmc.2017.06.021
BindingDB Entry DOI: 10.7270/Q2X350ZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50268879
PNG
(CHEMBL4094717)
Show SMILES COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C1CCCC1
Show InChI InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
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Article
PubMed
n/an/an/a 94n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to human GLP in presence of SAM by isothermal titration calorimetry


Bioorg Med Chem 25: 4414-4423 (2017)


Article DOI: 10.1016/j.bmc.2017.06.021
BindingDB Entry DOI: 10.7270/Q2X350ZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)