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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50043501   
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))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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MMDB
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PC sid
PDB
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PDB
Article
PubMed
n/an/a 81n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353127
PNG
(CHEMBL1829301)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCCCC1
Show InChI InChI=1S/C30H48N6O2/c1-23(2)35-18-11-24(12-19-35)31-29-25-21-27(37-3)28(38-20-10-15-34-13-8-9-14-34)22-26(25)32-30(33-29)36-16-6-4-5-7-17-36/h21-24H,4-20H2,1-3H3,(H,31,32,33)
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n/an/a 100n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50442103
PNG
(CHEMBL2441082)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
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n/an/a 110n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353126
PNG
(CHEMBL1829300)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCCC1
Show InChI InChI=1S/C29H46N6O2/c1-22(2)34-17-10-23(11-18-34)30-28-24-20-26(36-3)27(37-19-9-14-33-12-7-8-13-33)21-25(24)31-29(32-28)35-15-5-4-6-16-35/h20-23H,4-19H2,1-3H3,(H,30,31,32)
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n/an/a 150n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50442107
PNG
(CHEMBL2441081)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCOCC1
Show InChI InChI=1S/C28H44N6O3/c1-21(2)33-12-7-22(8-13-33)29-27-23-19-25(35-3)26(37-16-6-11-32-9-4-5-10-32)20-24(23)30-28(31-27)34-14-17-36-18-15-34/h19-22H,4-18H2,1-3H3,(H,29,30,31)
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n/an/a 180n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50442106
PNG
(CHEMBL2441078)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CC3)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C29H42F2N6O2/c1-38-25-19-23-24(20-26(25)39-18-4-13-35-11-2-3-12-35)33-28(37-16-9-29(30,31)10-17-37)34-27(23)32-21-7-14-36(15-8-21)22-5-6-22/h19-22H,2-18H2,1H3,(H,32,33,34)
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PC cid
PC sid
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n/an/a 310n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50442104
PNG
(CHEMBL2441076)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCOCC1
Show InChI InChI=1S/C29H45N5O3/c1-21(2)34-14-7-23(8-15-34)30-29-24-19-26(35-3)27(37-16-6-13-33-11-4-5-12-33)20-25(24)31-28(32-29)22-9-17-36-18-10-22/h19-23H,4-18H2,1-3H3,(H,30,31,32)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50442105
PNG
(CHEMBL2441077)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CC3)nc(nc2cc1OCCCN1CCCC1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C28H42N6O4S/c1-37-25-19-23-24(20-26(25)38-16-4-11-32-9-2-3-10-32)30-28(34-14-17-39(35,36)18-15-34)31-27(23)29-21-7-12-33(13-8-21)22-5-6-22/h19-22H,2-18H2,1H3,(H,29,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell We...


J Med Chem 56: 8931-42 (2013)


Article DOI: 10.1021/jm401480r
BindingDB Entry DOI: 10.7270/Q2NZ892T
More data for this
Ligand-Target Pair