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BDBM50353132 CHEMBL1829305

SMILES: COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C

InChI Key: InChIKey=XFAXSWXKPQWHDW-UHFFFAOYSA-N

Data: 8 IC50

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 8 hits for monomerid = 50353132   
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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human 22Rv1 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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PC sid
UniChem
Article
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n/an/a 4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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PC cid
PC sid
UniChem
Article
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n/an/a 72n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in p53-deficient human HCT116 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
PDB

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PC cid
PC sid
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Article
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n/an/a 51n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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PC sid
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Article
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n/an/a 18n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
PDB

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PC cid
PC sid
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Article
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n/an/a 46n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human IMR90 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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PubMed
n/an/a 26n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human PC3 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair