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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 = 'BDBM50501525'   
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))
BDBM50501525
PNG
(CHEMBL4086403)
Show SMILES CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL as...


J Med Chem 60: 1876-1891 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01645
BindingDB Entry DOI: 10.7270/Q2ZP4947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50501525
PNG
(CHEMBL4086403)
Show SMILES CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
PDB
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UniProtKB/SwissProt

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antibodypedia
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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 46n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus ...


J Med Chem 60: 1876-1891 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01645
BindingDB Entry DOI: 10.7270/Q2ZP4947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)