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Compile Data Set for Download or QSAR

Found 2548 hits Enz. Inhib. hit(s) with Target = 'ezh2'   
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
ezh2


(Homo sapiens (Human))
BDBM335720
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((1-et...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(CC)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C38H45FN4O4/c1-4-35-33-22-29(39)10-11-31(33)34(38(45)41-35)23-40-37(44)32-20-28(21-36(25(32)3)43(5-2)30-12-16-46-17-13-30)27-8-6-26(7-9-27)24-42-14-18-47-19-15-42/h6-11,20-22,30H,4-5,12-19,23-24H2,1-3H3,(H,40,44)(H,41,45)
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n/an/an/an/a<50n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335722
PNG
(N-((1,7-Dimethyl-3-oxo-2,3- dihydroisoquinolin-4-y...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(C)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C38H46N4O4/c1-5-42(31-12-16-45-17-13-31)36-22-30(29-9-7-28(8-10-29)24-41-14-18-46-19-15-41)21-33(26(36)3)37(43)39-23-35-32-11-6-25(2)20-34(32)27(4)40-38(35)44/h6-11,20-22,31H,5,12-19,23-24H2,1-4H3,(H,39,43)(H,40,44)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335706
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((7-fl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H43FN4O4/c1-4-42(30-11-15-45-16-12-30)35-20-28(27-7-5-26(6-8-27)23-41-13-17-46-18-14-41)19-32(24(35)2)36(43)39-22-34-31-10-9-29(38)21-33(31)25(3)40-37(34)44/h5-10,19-21,30H,4,11-18,22-23H2,1-3H3,(H,39,43)(H,40,44)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335705
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-4-methyl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H44N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h5-12,21-22,30H,4,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335711
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((5-fl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3c(F)cccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H43FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,29H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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n/an/an/an/a 200n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50149889
PNG
(CHEMBL3769571)
Show SMILES CCN(C1CCOCC1)c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C23H30ClN3O3/c1-5-27(18-6-8-30-9-7-18)21-12-17(24)11-19(16(21)4)22(28)25-13-20-14(2)10-15(3)26-23(20)29/h10-12,18H,5-9,13H2,1-4H3,(H,25,28)(H,26,29)
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n/an/an/an/a 300n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50149884
PNG
(CHEMBL3770973)
Show SMILES CN(C1CCOCC1)c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C22H28BrN3O3/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-5-7-29-8-6-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28)
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n/an/an/an/a 300n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50149882
PNG
(CHEMBL3771083)
Show SMILES CN(C1CCCC1)c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C22H28BrN3O2/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-7-5-6-8-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28)
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n/an/an/an/a 500n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335715
PNG
(1-(sec-Butyl)-3-methyl-N-((1- methyl-3-oxo-2,3- di...)
Show SMILES CCC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c2ccccc2c(C)[nH]c1=O
Show InChI InChI=1/C34H38N6O2/c1-5-22(3)40-20-21(2)32-28(33(41)37-19-29-27-9-7-6-8-26(27)23(4)38-34(29)42)16-25(17-30(32)40)24-10-11-31(36-18-24)39-14-12-35-13-15-39/h6-11,16-18,20,22,35H,5,12-15,19H2,1-4H3,(H,37,41)(H,38,42)
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n/an/an/an/a<500n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335713
PNG
(4'-((1,1-Dioxidothiomorpholino) methyl)-5-(ethyl(t...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3CCCCc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCS(=O)(=O)CC2)cc1
Show InChI InChI=1S/C37H48N4O5S/c1-4-41(30-13-17-46-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-47(44,45)20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335719
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((1-et...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccccc3c(CC)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C38H46N4O4/c1-4-35-32-9-7-6-8-31(32)34(38(44)40-35)24-39-37(43)33-22-29(23-36(26(33)3)42(5-2)30-14-18-45-19-15-30)28-12-10-27(11-13-28)25-41-16-20-46-21-17-41/h6-13,22-23,30H,4-5,14-21,24-25H2,1-3H3,(H,39,43)(H,40,44)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335706
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((7-fl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H43FN4O4/c1-4-42(30-11-15-45-16-12-30)35-20-28(27-7-5-26(6-8-27)23-41-13-17-46-18-14-41)19-32(24(35)2)36(43)39-22-34-31-10-9-29(38)21-33(31)25(3)40-37(34)44/h5-10,19-21,30H,4,11-18,22-23H2,1-3H3,(H,39,43)(H,40,44)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335712
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-4-methyl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3CCCCc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H48N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)
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Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM171998
PNG
(US10155002, Compound 2 | US9090562, 2)
Show SMILES CN(C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C33H42N4O3/c1-22-17-23(2)35-33(39)30(22)20-34-32(38)29-18-27(19-31(24(29)3)36(4)28-7-5-6-8-28)26-11-9-25(10-12-26)21-37-13-15-40-16-14-37/h9-12,17-19,28H,5-8,13-16,20-21H2,1-4H3,(H,34,38)(H,35,39)
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Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US10273223, Compound C...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335717
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((8-fl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cccc(F)c3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H43FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-30-6-5-7-33(38)35(30)25(3)40-37(32)44/h5-11,20-21,29H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335716
PNG
(N-((6,8-Difluoro-1-methyl-3-oxo- 2,3-dihydroisoqui...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(F)cc(F)c3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C37H42F2N4O4/c1-4-43(29-9-13-46-14-10-29)34-18-27(26-7-5-25(6-8-26)22-42-11-15-47-16-12-42)17-30(23(34)2)36(44)40-21-32-31-19-28(38)20-33(39)35(31)24(3)41-37(32)45/h5-8,17-20,29H,4,9-16,21-22H2,1-3H3,(H,40,44)(H,41,45)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335714
PNG
(US9738630, Example 9 | tert-Butyl 4-(5-(1-(sec-but...)
Show SMILES CCC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)NCc1c2ccccc2c(C)[nH]c1=O
Show InChI InChI=1/C39H46N6O4/c1-8-25(3)45-23-24(2)35-31(36(46)41-22-32-30-12-10-9-11-29(30)26(4)42-37(32)47)19-28(20-33(35)45)27-13-14-34(40-21-27)43-15-17-44(18-16-43)38(48)49-39(5,6)7/h9-14,19-21,23,25H,8,15-18,22H2,1-7H3,(H,41,46)(H,42,47)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335723
PNG
(2,2-Dimethyl-N-((1-methyl-3- oxo-2,3-dihydroisoqui...)
Show SMILES Cc1[nH]c(=O)c(CNC(=O)c2cc3CC(C)(C)Oc3c(c2)-c2ccc(nc2)N2CCNCC2)c2ccccc12
Show InChI InChI=1S/C31H33N5O3/c1-19-23-6-4-5-7-24(23)26(30(38)35-19)18-34-29(37)21-14-22-16-31(2,3)39-28(22)25(15-21)20-8-9-27(33-17-20)36-12-10-32-11-13-36/h4-9,14-15,17,32H,10-13,16,18H2,1-3H3,(H,34,37)(H,35,38)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335708
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((6-me...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(OC)ccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C38H46N4O5/c1-5-42(30-12-16-46-17-13-30)36-21-29(28-8-6-27(7-9-28)24-41-14-18-47-19-15-41)20-33(25(36)2)37(43)39-23-35-34-22-31(45-4)10-11-32(34)26(3)40-38(35)44/h6-11,20-22,30H,5,12-19,23-24H2,1-4H3,(H,39,43)(H,40,44)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335707
PNG
(N-((6,7-Dimethoxy-1-methyl-3- oxo-2,3-dihydroisoqu...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(OC)c(OC)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C39H48N4O6/c1-6-43(30-11-15-48-16-12-30)35-20-29(28-9-7-27(8-10-28)24-42-13-17-49-18-14-42)19-31(25(35)2)38(44)40-23-34-33-22-37(47-5)36(46-4)21-32(33)26(3)41-39(34)45/h7-10,19-22,30H,6,11-18,23-24H2,1-5H3,(H,40,44)(H,41,45)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
ezh2


(Homo sapiens (Human))
BDBM335709
PNG
(5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((5-fl...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c23)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
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n/an/an/an/a<5.00E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...


US Patent US9738630 (2017)


Article DOI: 10.1021/jm030434f
BindingDB Entry DOI: 10.7270/Q23X88R2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50010823
PNG
(CHEMBL3264787)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC(=O)c1ccc(Oc2cccc(-c3ccnnc3)c2C#N)c(Cl)c1
Show InChI InChI=1S/C27H28ClN5O2/c1-26(2)13-19(14-27(3,4)33-26)32-25(34)17-8-9-24(22(28)12-17)35-23-7-5-6-20(21(23)15-29)18-10-11-30-31-16-18/h5-12,16,19,33H,13-14H2,1-4H3,(H,32,34)
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n/an/an/an/a 7.00E+3n/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of EZH2 in human HeLa cells assessed as reduction of H3K27me3 and H3K27me2 level after 96 hrs by ELISA method


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM190179
PNG
(EPZ005030 | US10273223, Compound A-2 | US9175331, ...)
Show SMILES CC(C)n1ncc2c(cc(nc12)-c1ccc(CN2CCOCC2)cc1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C29H34N6O3/c1-18(2)35-27-25(16-31-35)23(28(36)30-15-24-19(3)13-20(4)32-29(24)37)14-26(33-27)22-7-5-21(6-8-22)17-34-9-11-38-12-10-34/h5-8,13-14,16,18H,9-12,15,17H2,1-4H3,(H,30,36)(H,32,37)
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n/an/an/an/a 1.05E+4n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01501
BindingDB Entry DOI: 10.7270/Q2B56MM7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50246967
PNG
(CHEMBL4080228)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/s2
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<0.100n/an/an/an/an/an/an/an/a



WuXi AppTec

Curated by ChEMBL


Assay Description
Binding affinity to EZH2 (unknown origin)


J Med Chem 61: 650-665 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01375
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25?,26+/s2
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0.290n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235630
PNG
(CHEMBL4093096)
Show SMILES CN(C)[C@H]1CC(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C27H36FN3O2S/c1-29(2)26-18-21(23-12-9-20-5-4-6-25(28)27(20)23)17-24(26)19-7-10-22(11-8-19)30-13-15-31(16-14-30)34(3,32)33/h4-8,10-11,21,23-24,26H,9,12-18H2,1-3H3/t21?,23?,24-,26+/s2
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241662
PNG
(CHEMBL4104741)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241660
PNG
(CHEMBL4084398)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)[C@H]1CCc2cccc(F)c12
Show InChI InChI=1/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25+,26+/s2
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235643
PNG
(CHEMBL4076017)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1C1CCN(CC1)c1ccc(cn1)C(N)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C26H34FN5O/c1-30(2)23-16-32(22-8-6-18-4-3-5-21(27)25(18)22)15-20(23)17-10-12-31(13-11-17)24-9-7-19(14-29-24)26(28)33/h3-5,7,9,14,17,20,22-23H,6,8,10-13,15-16H2,1-2H3,(H2,28,33)/t20-,22?,23+/s2
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 Y641F mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 Y641N mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 Y641H mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 A677G mutant assessed as H3K27me1 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 A677G mutant assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human wild-type EZH2 assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 Y641C mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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0.5n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 Y641S mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235658
PNG
(CHEMBL4073166)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1C1CCN(CC1)c1cnc(cn1)C(N)=O
Show InChI InChI=1/C24H33FN6O/c1-16-5-4-6-20(25)18(16)13-30-14-19(22(15-30)29(2)3)17-7-9-31(10-8-17)23-12-27-21(11-28-23)24(26)32/h4-6,11-12,17,19,22H,7-10,13-15H2,1-3H3,(H2,26,32)/t19-,22+/s2
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0.650n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12
Show InChI InChI=1/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25?,26+/s2
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0.700n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235644
PNG
(CHEMBL4065766)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)N1CCN(C)C(=O)C1
Show InChI InChI=1/C28H36FN5O/c1-19-8-6-10-24(29)21(19)15-33-16-23(26(17-33)30(2)3)22-14-32(5)28-20(22)9-7-11-25(28)34-13-12-31(4)27(35)18-34/h6-11,14,23,26H,12-13,15-18H2,1-5H3/t23-,26+/s2
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0.740n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235632
PNG
(CHEMBL4077363)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)C(=O)N1CC(F)C1
Show InChI InChI=1/C27H32F2N4O/c1-17-7-5-10-24(29)21(17)14-32-15-23(25(16-32)30(2)3)22-13-31(4)26-19(22)8-6-9-20(26)27(34)33-11-18(28)12-33/h5-10,13,18,23,25H,11-12,14-16H2,1-4H3/t23-,25+/s2
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1n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193663
PNG
(CHEMBL3929944)
Show SMILES Cc1noc(C)c1-c1ccc2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H22ClN3O3/c1-11-9-12(2)24-21(27)17(11)10-26-8-7-15-5-6-16(20(23)19(15)22(26)28)18-13(3)25-29-14(18)4/h5-6,9H,7-8,10H2,1-4H3,(H,24,27)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235649
PNG
(CHEMBL4059553)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)c1ccccn1
Show InChI InChI=1/C29H36FN5/c1-22-7-6-8-27(30)25(22)19-33-20-26(28(21-33)32(2)3)23-10-12-24(13-11-23)34-15-17-35(18-16-34)29-9-4-5-14-31-29/h4-14,26,28H,15-21H2,1-3H3/t26-,28+/s2
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2.10n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
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