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BDBM50396024 CHEMBL1232453

SMILES: COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN

InChI Key: InChIKey=DCGOBPRQIYFVOD-UHFFFAOYSA-N

Data: 2 IC50  3 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50396024   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens)
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/an/a 136n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GLP (951 to 1235) by isothermal titration calorimetric analysis


J Med Chem 58: 1596-629 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens)
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/a 100n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GLP (951 to 1235) using Histone H3 peptide (1 to 15) as substrate preincubated on ice for 10 mins followed by 5 mins ...


J Med Chem 58: 1596-629 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/an/a 164n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by isothermal titration ca...


Eur J Med Chem 56: 179-194 (2012)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens)
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
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n/an/an/a 136n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant GLP catalytic domain amino acid 951 to 1235 expressed in Escherichia coli BL21 (DE3) by isothermal titration ca...


Eur J Med Chem 56: 179-194 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50396024
PNG
(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
PDB

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n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by mass spectrophotometric assay


Eur J Med Chem 56: 179-194 (2012)

More data for this
Ligand-Target Pair