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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'pisapia' and Initial = 'v'   
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 EHMT2


(Homo sapiens (Human))
BDBM50526221
PNG
(CHEMBL4454542)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)C1CCCCC1 |c:19,22|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
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3.60n/an/an/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) as substrate after 30 mins in presence of va...


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526221
PNG
(CHEMBL4454542)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)C1CCCCC1 |c:19,22|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
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14n/an/an/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) as substrate at varying concentration af...


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(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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n/an/a 15n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition G9a (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(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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n/an/a 19n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GLP (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526221
PNG
(CHEMBL4454542)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)C1CCCCC1 |c:19,22|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
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n/an/a 23n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(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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n/an/a 25n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(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/a 100n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GLP (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT2


(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/a 160n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition G9a (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50300028
PNG
(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
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n/an/a 700n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GLP (610 to 917 residues) using H3 peptide (1 to 20 residues) by mass spectrometry


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526220
PNG
(CHEMBL4539914)
Show SMILES COc1cc2c(NC(CN=C2NC2CCN(CC2)C(C)C)C2CCCCC2)cc1OCCCN1CCCC1 |c:9|
Show InChI InChI=1S/C31H51N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25,28,34H,4-19,22H2,1-3H3,(H,32,33)
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n/an/a 955n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526219
PNG
(CHEMBL4545884)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)c1ccccc1 |c:19,22|
Show InChI InChI=1S/C31H43N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h4-6,10-11,20-21,23,25H,7-9,12-19,22H2,1-3H3,(H,32,33)
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n/an/a 1.09E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50075052
PNG
(CHEMBL3414617)
Show SMILES OC(=O)c1ccc2n(CCCc3ccccc3)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
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n/an/a 1.50E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition G9a (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50075052
PNG
(CHEMBL3414617)
Show SMILES OC(=O)c1ccc2n(CCCc3ccccc3)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GLP (unknown origin)


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50300028
PNG
(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
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n/an/a 1.90E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a (685 to 1000 residues) using H3 peptide (1 to 20 residues) by mass spectrometry


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526218
PNG
(CHEMBL4569449)
Show SMILES COc1cc2c(NC(CN=C2NC2CCN(CC2)C(C)C)c2ccccc2)cc1OCCCN1CCCC1 |c:9|
Show InChI InChI=1S/C31H45N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h4-6,10-11,20-21,23,25,28,34H,7-9,12-19,22H2,1-3H3,(H,32,33)
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n/an/a 2.09E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526222
PNG
(CHEMBL4537940)
Show SMILES COc1cc2N=C(CC(=Nc2cc1OCCCN1CCCC1)C1CCCCC1)NC1CCN(CC1)C(C)C |c:5,8|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)32-31-22-26(24-10-5-4-6-11-24)33-27-21-30(29(37-3)20-28(27)34-31)38-19-9-16-35-14-7-8-15-35/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,34)
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n/an/a 2.98E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50526221
PNG
(CHEMBL4454542)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)C1CCCCC1 |c:19,22|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
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n/an/a 3.10E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant full length human DNMT1 (2 to 1632 residues) using poly(dI-dC)):poly(dI-dC) as substrate preincubated...


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(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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n/an/a 1.07E+5n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant full length human DNMT1 (2 to 1632 residues) using poly(dI-dC)):poly(dI-dC) as substrate preincubated...


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50526221
PNG
(CHEMBL4454542)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(CN=C2NC1CCN(CC1)C(C)C)C1CCCCC1 |c:19,22|
Show InChI InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
PDB

UniProtKB/SwissProt

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MCE
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PDB
UniChem
Article
PubMed
n/an/an/a 1.13E+3n/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged G9a expressed in Escherichia coli Rosetta (DE3) after 30 mins by MST binding assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(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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Similars

PDB
Article
PubMed
n/an/an/a 1.42E+3n/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged G9a expressed in Escherichia coli Rosetta (DE3) after 30 mins by MST binding assay


J Med Chem 62: 2666-2689 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02008
BindingDB Entry DOI: 10.7270/Q2280C10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)