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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Protein G9a (G9a)' and Ligand = 'BDBM50353131'   
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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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PC sid
UniChem
Article
PubMed
n/an/a 6n/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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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PC sid
UniChem
Article
PubMed
n/an/a 10n/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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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PC cid
PC sid
UniChem
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n/an/a 10n/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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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PC cid
PC sid
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Article
PubMed
n/an/a 12n/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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
PDB

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PC cid
PC sid
UniChem
Article
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 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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 68n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in 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))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 86n/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