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Compile Data Set for Download or QSAR

Found 171 hits with Last Name = 'feoli' and Initial = 'a'   
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 acetyltransferase p300


(Homo sapiens (Human))
BDBM50081125
PNG
(CHEMBL3421961)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1\[#6]=[#6]-1/[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6]-1=O
Show InChI InChI=1S/C27H24N2O4/c1-18-13-22(30)14-19(2)23(18)15-24-25(31)28(16-20-9-5-3-6-10-20)27(33)29(26(24)32)17-21-11-7-4-8-12-21/h3-15,30H,16-17H2,1-2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of P300 (unknown origin) using acetyl CoA as substrate after 15 mins by double reciprocal plot analysis


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
More data for this
Ligand-Target Pair
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50081125
PNG
(CHEMBL3421961)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1\[#6]=[#6]-1/[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6]-1=O
Show InChI InChI=1S/C27H24N2O4/c1-18-13-22(30)14-19(2)23(18)15-24-25(31)28(16-20-9-5-3-6-10-20)27(33)29(26(24)32)17-21-11-7-4-8-12-21/h3-15,30H,16-17H2,1-2H3
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9.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of P300 (unknown origin) using biotinylated H3 as substrate after 15 mins by double reciprocal plot analysis


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598022
PNG
(CHEMBL5173678)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598021
PNG
(CHEMBL5191769)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 8.40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598020
PNG
(CHEMBL5202088)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 9.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 11n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured afte...


J Med Chem 61: 7640-7656 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00610
BindingDB Entry DOI: 10.7270/Q20Z75TR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 11n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured afte...


Eur J Med Chem 163: 394-402 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.003
BindingDB Entry DOI: 10.7270/Q26W9FHZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 11n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured afte...


Eur J Med Chem 163: 394-402 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.003
BindingDB Entry DOI: 10.7270/Q26W9FHZ
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-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598000
PNG
(CHEMBL5209447)
Show SMILES COc1ccc(CCNC(=O)[C@@H](N)CC[C@@H](C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)NCc2ccccc2)cc1 |r|
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n/an/a 43n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598018
PNG
(CHEMBL5180108)
Show SMILES COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)cc2c1 |r|
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n/an/a 68n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
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)
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50598020
PNG
(CHEMBL5202088)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
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-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598019
PNG
(CHEMBL5186617)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 176n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598017
PNG
(CHEMBL5206272)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 220n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598020
PNG
(CHEMBL5202088)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 226n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598015
PNG
(CHEMBL5199380)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 320n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598011
PNG
(CHEMBL5203516)
Show SMILES CNC(=N)NCCCNC(=O)Nc1ccc2cc(cc(O)c2c1)C(=O)OC
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598018
PNG
(CHEMBL5180108)
Show SMILES COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)cc2c1 |r|
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n/an/a 410n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50598017
PNG
(CHEMBL5206272)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 420n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598016
PNG
(CHEMBL5170047)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598019
PNG
(CHEMBL5186617)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 631n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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n/an/a 690n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay


J Med Chem 61: 7640-7656 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00610
BindingDB Entry DOI: 10.7270/Q20Z75TR
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)
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50598021
PNG
(CHEMBL5191769)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598022
PNG
(CHEMBL5173678)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598018
PNG
(CHEMBL5180108)
Show SMILES COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)cc2c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50368627
PNG
(CHEMBL4160653)
Show SMILES COc1ccc2n(C)cc(\C=C3/SC(=O)NC3=O)c2c1
Show InChI InChI=1S/C14H12N2O3S/c1-16-7-8(5-12-13(17)15-14(18)20-12)10-6-9(19-2)3-4-11(10)16/h3-7H,1-2H3,(H,15,17,18)/b12-5-
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n/an/a 890n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay


J Med Chem 61: 7640-7656 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00610
BindingDB Entry DOI: 10.7270/Q20Z75TR
More data for this
Ligand-Target Pair
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
CREB-binding protein


(Homo sapiens (Human))
BDBM50081125
PNG
(CHEMBL3421961)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1\[#6]=[#6]-1/[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6](=O)-[#7](-[#6]-c2ccccc2)-[#6]-1=O
Show InChI InChI=1S/C27H24N2O4/c1-18-13-22(30)14-19(2)23(18)15-24-25(31)28(16-20-9-5-3-6-10-20)27(33)29(26(24)32)17-21-11-7-4-8-12-21/h3-15,30H,16-17H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of recombinant CBP (unknown origin)


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598010
PNG
(CHEMBL5179077)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(N)=N)ccc2c1
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n/an/a 1.20E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 8


(Homo sapiens (Human))
BDBM50598021
PNG
(CHEMBL5191769)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 1.41E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50198886
PNG
(CHEMBL3911800)
Show SMILES O=C1NC(=O)\C(S1)=C\c1ccncc1
Show InChI InChI=1S/C9H6N2O2S/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5-
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n/an/a 1.42E+3n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay


J Med Chem 61: 7640-7656 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00610
BindingDB Entry DOI: 10.7270/Q20Z75TR
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50598022
PNG
(CHEMBL5173678)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 1.46E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50081162
PNG
(CHEMBL3421943)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]-2\[#6](=O)-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#7](-[#6]-c3ccccc3)-[#6]-2=O)ccc1-[#8]
Show InChI InChI=1S/C26H22N2O5/c1-33-23-15-20(12-13-22(23)29)14-21-24(30)27(16-18-8-4-2-5-9-18)26(32)28(25(21)31)17-19-10-6-3-7-11-19/h2-15,29H,16-17H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
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 acetyltransferase p300


(Homo sapiens (Human))
BDBM50081160
PNG
(CHEMBL3421941)
Show SMILES [#8]-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#7](-[#6]-c3ccccc3)-[#6]-2=O)cc1-[#8]
Show InChI InChI=1S/C25H20N2O5/c28-21-12-11-19(14-22(21)29)13-20-23(30)26(15-17-7-3-1-4-8-17)25(32)27(24(20)31)16-18-9-5-2-6-10-18/h1-14,28-29H,15-16H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
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 acetyltransferase p300


(Homo sapiens (Human))
BDBM50081170
PNG
(CHEMBL3421960)
Show SMILES CC1=NN(C(=O)\C1=C/Cc1ccc(Cc2cc(C)c(C)cc2[N+]([O-])=O)o1)c1ccc(cc1)C(O)=O |t:1|
Show InChI InChI=1S/C26H23N3O6/c1-15-12-19(24(29(33)34)13-16(15)2)14-22-9-8-21(35-22)10-11-23-17(3)27-28(25(23)30)20-6-4-18(5-7-20)26(31)32/h4-9,11-13H,10,14H2,1-3H3,(H,31,32)/b23-11-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate


J Med Chem 58: 2779-98 (2015)


Article DOI: 10.1021/jm5019687
BindingDB Entry DOI: 10.7270/Q2736SMP
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598008
PNG
(CHEMBL5199851)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(N)=N)ccc2c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50598022
PNG
(CHEMBL5173678)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 1.68E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50598022
PNG
(CHEMBL5173678)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 1.75E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM50598021
PNG
(CHEMBL5191769)
Show SMILES COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2c1 |r|
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00252
BindingDB Entry DOI: 10.7270/Q2DF6W8F
More data for this
Ligand-Target Pair
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