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Compile Data Set for Download or QSAR

Found 582 hits with Last Name = 'trojer' and Initial = 'p'   
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
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2 |r|
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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 6.10n/an/an/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...

ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
BindingDB Entry DOI: 10.7270/Q22N55VZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50158869
PNG
(CHEMBL3786182 | US10836743, Compound GSK-2879552 |...)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
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 9.60n/an/an/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...

ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
BindingDB Entry DOI: 10.7270/Q22N55VZ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541911
PNG
(CHEMBL4639983)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccnc12 |r,wU:4.7,1.0,wD:15.18,(20.04,-23.33,;19.28,-24.67,;18.51,-26.01,;19.28,-27.33,;20.82,-27.34,;21.58,-26,;20.82,-24.66,;21.59,-28.66,;21.19,-30.15,;22.68,-30.55,;23.07,-29.06,;23.44,-31.88,;22.68,-33.22,;21.35,-33.98,;22.68,-34.76,;18.5,-23.34,;19.27,-22,;16.97,-23.35,;15.94,-22.2,;16.27,-20.69,;14.53,-22.83,;13.21,-22.05,;13.21,-20.51,;11.87,-22.82,;10.54,-22.04,;9.2,-22.81,;9.2,-24.35,;10.53,-25.12,;10.53,-26.66,;7.87,-25.11,;6.54,-24.35,;5.21,-25.12,;6.54,-22.81,;7.87,-22.03,;7.87,-20.49,;14.7,-24.35,;13.67,-25.49,;14.14,-26.95,;15.64,-27.27,;16.67,-26.13,;16.2,-24.68,)|
Show InChI InChI=1S/C31H41N5O3S/c1-18-14-27(40-4)26(30(37)34-18)15-33-31(38)28-20(3)36(29-25(28)6-5-13-32-29)19(2)21-7-9-22(10-8-21)35-16-24(17-35)39-23-11-12-23/h5-6,13-14,19,21-24H,7-12,15-17H2,1-4H3,(H,33,38)(H,34,37)/t19-,21-,22-/m1/s1
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n/an/a 0.0570n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541907
PNG
(CHEMBL4640994)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:13.15,(41.43,-46.36,;40.68,-47.69,;39.9,-49.03,;40.67,-50.36,;42.21,-50.36,;42.98,-49.02,;42.21,-47.68,;42.98,-51.69,;42.58,-53.18,;44.07,-53.57,;44.47,-52.08,;44.84,-54.91,;44.07,-56.24,;39.9,-46.37,;40.66,-45.03,;38.36,-46.38,;37.33,-45.23,;37.66,-43.72,;35.92,-45.85,;34.59,-45.08,;34.6,-43.54,;33.26,-45.84,;31.92,-45.07,;30.59,-45.84,;30.59,-47.38,;31.92,-48.15,;31.92,-49.69,;29.25,-48.14,;27.92,-47.38,;26.59,-48.15,;27.92,-45.84,;29.25,-45.06,;29.25,-43.52,;36.09,-47.38,;35.06,-48.51,;35.52,-49.98,;37.03,-50.29,;38.06,-49.15,;37.59,-47.7,)|
Show InChI InChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21-,22-/m1/s1
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n/an/a 0.0590n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541915
PNG
(CHEMBL4638754)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(F)cnc12 |r,wU:4.7,1.0,wD:15.18,(19.9,-39.41,;19.14,-40.75,;18.37,-42.08,;19.14,-43.41,;20.68,-43.41,;21.45,-42.07,;20.68,-40.73,;21.45,-44.74,;21.05,-46.23,;22.54,-46.62,;22.93,-45.14,;23.3,-47.96,;22.54,-49.29,;21.21,-50.06,;22.54,-50.83,;18.36,-39.42,;19.13,-38.08,;16.83,-39.42,;15.8,-38.27,;16.13,-36.77,;14.39,-38.9,;13.07,-38.13,;13.07,-36.59,;11.73,-38.9,;10.4,-38.12,;9.06,-38.89,;9.06,-40.43,;10.39,-41.2,;10.39,-42.74,;7.73,-41.19,;6.4,-40.43,;5.07,-41.2,;6.4,-38.89,;7.73,-38.11,;7.73,-36.57,;14.56,-40.43,;13.53,-41.57,;14,-43.03,;12.97,-44.16,;15.5,-43.35,;16.53,-42.21,;16.06,-40.75,)|
Show InChI InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541912
PNG
(CHEMBL4637572)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccc(F)c12 |r,wU:4.7,1.0,wD:15.18,(42.35,-24.8,;41.6,-26.14,;40.82,-27.47,;41.6,-28.8,;43.14,-28.8,;43.9,-27.47,;43.13,-26.13,;43.9,-30.13,;43.51,-31.62,;45,-32.02,;45.39,-30.53,;45.76,-33.35,;45,-34.69,;43.67,-35.45,;45,-36.23,;40.82,-24.81,;41.59,-23.47,;39.29,-24.81,;38.26,-23.66,;38.59,-22.16,;36.85,-24.3,;35.52,-23.52,;35.53,-21.98,;34.19,-24.29,;32.85,-23.51,;31.52,-24.28,;31.52,-25.82,;32.85,-26.59,;32.85,-28.13,;30.19,-26.58,;28.86,-25.82,;27.52,-26.59,;28.86,-24.28,;30.19,-23.5,;30.19,-21.96,;37.02,-25.82,;35.99,-26.96,;36.45,-28.42,;37.96,-28.74,;38.98,-27.6,;39.74,-28.93,;38.52,-26.15,)|
Show InChI InChI=1S/C32H41FN4O3S/c1-18-14-28(41-4)26(31(38)35-18)15-34-32(39)29-20(3)37(30-25(29)6-5-7-27(30)33)19(2)21-8-10-22(11-9-21)36-16-24(17-36)40-23-12-13-23/h5-7,14,19,21-24H,8-13,15-17H2,1-4H3,(H,34,39)(H,35,38)/t19-,21-,22-/m1/s1
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n/an/a 0.0630n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541902
PNG
(CHEMBL4635809 | US11459315, Example 11)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(C)O)CC2)c2ccccc12 |r|
Show InChI InChI=1S/C29H40N4O3S/c1-18-15-25(37-6)23(27(34)31-18)16-30-28(35)26-20(3)33(24-10-8-7-9-22(24)26)19(2)21-11-13-32(14-12-21)17-29(4,5)36/h7-10,15,19,21,36H,11-14,16-17H2,1-6H3,(H,30,35)(H,31,34)/t19-/m1/s1
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n/an/a 0.0670n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541910
PNG
(CHEMBL4635863)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:15.18,(67.36,-7.96,;66.6,-9.3,;65.83,-10.63,;66.6,-11.96,;68.14,-11.96,;68.9,-10.62,;68.14,-9.28,;68.91,-13.29,;68.51,-14.78,;70,-15.17,;70.39,-13.68,;70.76,-16.51,;70,-17.84,;68.67,-18.61,;70,-19.38,;65.82,-7.96,;66.59,-6.63,;64.29,-7.97,;63.26,-6.82,;63.59,-5.31,;61.85,-7.45,;60.53,-6.68,;60.53,-5.14,;59.19,-7.45,;57.86,-6.67,;56.52,-7.44,;56.52,-8.98,;57.85,-9.75,;57.85,-11.29,;55.19,-9.74,;53.86,-8.98,;52.52,-9.75,;53.86,-7.44,;55.19,-6.66,;55.19,-5.12,;62.02,-8.98,;60.99,-10.11,;61.45,-11.58,;62.96,-11.89,;63.99,-10.76,;63.52,-9.3,)|
Show InChI InChI=1S/C32H42N4O3S/c1-19-15-29(40-4)27(31(37)34-19)16-33-32(38)30-21(3)36(28-8-6-5-7-26(28)30)20(2)22-9-11-23(12-10-22)35-17-25(18-35)39-24-13-14-24/h5-8,15,20,22-25H,9-14,16-18H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23-/m1/s1
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n/an/a 0.0720n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541914
PNG
(CHEMBL4635102)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(Cl)cnc12 |r,wU:4.7,1.0,wD:15.18,(83.23,-24.16,;82.48,-25.5,;81.7,-26.84,;82.48,-28.16,;84.02,-28.16,;84.78,-26.83,;84.01,-25.49,;84.78,-29.49,;84.39,-30.98,;85.88,-31.38,;86.27,-29.89,;86.64,-32.71,;85.88,-34.05,;84.54,-34.81,;85.88,-35.59,;81.7,-24.17,;82.47,-22.83,;80.17,-24.18,;79.14,-23.03,;79.47,-21.52,;77.73,-23.66,;76.4,-22.88,;76.41,-21.34,;75.07,-23.65,;73.73,-22.87,;72.4,-23.64,;72.4,-25.18,;73.73,-25.95,;73.73,-27.49,;71.07,-25.94,;69.74,-25.18,;68.4,-25.95,;69.74,-23.64,;71.07,-22.86,;71.07,-21.32,;77.9,-25.18,;76.87,-26.32,;77.33,-27.78,;76.31,-28.92,;78.84,-28.1,;79.87,-26.96,;79.4,-25.51,)|
Show InChI InChI=1S/C31H40ClN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1
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n/an/a 0.0920n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541913
PNG
(CHEMBL4633923)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cncnc12 |r,wU:4.7,1.0,wD:15.18,(62.3,-23.46,;61.54,-24.8,;60.77,-26.14,;61.54,-27.47,;63.08,-27.47,;63.85,-26.13,;63.08,-24.79,;63.85,-28.8,;63.45,-30.28,;64.94,-30.68,;65.34,-29.19,;65.71,-32.01,;64.94,-33.35,;63.61,-34.12,;64.94,-34.89,;60.77,-23.47,;61.53,-22.13,;59.23,-23.48,;58.2,-22.33,;58.53,-20.82,;56.79,-22.96,;55.47,-22.18,;55.47,-20.64,;54.13,-22.95,;52.8,-22.18,;51.46,-22.95,;51.46,-24.49,;52.8,-25.25,;52.79,-26.79,;50.13,-25.24,;48.8,-24.49,;47.47,-25.25,;48.8,-22.95,;50.13,-22.16,;50.13,-20.62,;56.96,-24.49,;55.93,-25.62,;56.4,-27.08,;57.9,-27.4,;58.93,-26.26,;58.46,-24.81,)|
Show InChI InChI=1S/C30H40N6O3S/c1-17-11-26(40-4)24(29(37)34-17)13-32-30(38)27-19(3)36(28-25(27)12-31-16-33-28)18(2)20-5-7-21(8-6-20)35-14-23(15-35)39-22-9-10-22/h11-12,16,18,20-23H,5-10,13-15H2,1-4H3,(H,32,38)(H,34,37)/t18-,20-,21-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541909
PNG
(CHEMBL4639913)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:15.17,(46.23,-8.08,;45.48,-9.42,;44.7,-10.75,;45.48,-12.08,;47.02,-12.08,;47.78,-10.75,;47.01,-9.41,;47.78,-13.41,;47.39,-14.9,;48.88,-15.3,;49.27,-13.81,;49.64,-16.63,;48.88,-17.97,;47.34,-17.97,;49.64,-19.3,;44.7,-8.09,;45.47,-6.75,;43.17,-8.09,;42.14,-6.94,;42.47,-5.44,;40.73,-7.58,;39.4,-6.8,;39.41,-5.26,;38.07,-7.57,;36.74,-6.79,;35.4,-7.56,;35.4,-9.1,;36.73,-9.87,;36.73,-11.41,;34.07,-9.86,;32.74,-9.1,;31.4,-9.87,;32.74,-7.56,;34.07,-6.78,;34.07,-5.24,;40.9,-9.1,;39.87,-10.24,;40.33,-11.7,;41.84,-12.02,;42.87,-10.88,;42.4,-9.43,)|
Show InChI InChI=1S/C30H38F2N4O3S/c1-17-13-26(40-4)24(28(37)34-17)14-33-29(38)27-19(3)36(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)35-15-22(16-35)39-30(31)32/h5-8,13,18,20-22,30H,9-12,14-16H2,1-4H3,(H,33,38)(H,34,37)/t18-,20-,21-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541903
PNG
(CHEMBL4633932 | US11459315, Example 133)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C2COC2)c2ccccc12 |r|
Show InChI InChI=1S/C28H36N4O3S/c1-17-13-25(36-4)23(27(33)30-17)14-29-28(34)26-19(3)32(24-8-6-5-7-22(24)26)18(2)20-9-11-31(12-10-20)21-15-35-16-21/h5-8,13,18,20-21H,9-12,14-16H2,1-4H3,(H,29,34)(H,30,33)/t18-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541905
PNG
(CHEMBL4634677)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC1COC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:12.14,(81.15,-34.89,;80.4,-36.23,;79.62,-37.56,;80.39,-38.88,;81.93,-38.89,;82.7,-37.56,;81.93,-36.22,;82.7,-40.21,;84.24,-40.21,;85.33,-41.3,;86.42,-40.2,;85.33,-39.12,;79.62,-34.9,;80.39,-33.56,;78.08,-34.9,;77.06,-33.75,;77.38,-32.25,;75.65,-34.39,;74.32,-33.61,;74.32,-32.07,;72.98,-34.38,;71.65,-33.6,;70.31,-34.37,;70.31,-35.91,;71.64,-36.68,;71.64,-38.22,;68.98,-36.67,;67.66,-35.91,;66.32,-36.68,;67.66,-34.37,;68.98,-33.59,;68.98,-32.05,;75.81,-35.91,;74.78,-37.04,;75.26,-38.5,;76.76,-38.82,;77.78,-37.69,;77.31,-36.24,)|
Show InChI InChI=1S/C29H38N4O3S/c1-17-13-26(37-4)24(28(34)31-17)14-30-29(35)27-19(3)33(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)32-22-15-36-16-22/h5-8,13,18,20-22,32H,9-12,14-16H2,1-4H3,(H,30,35)(H,31,34)/t18-,20-,21-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541908
PNG
(CHEMBL4637958)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:16.18,(20.18,-7.04,;19.43,-8.38,;18.65,-9.71,;19.42,-11.04,;20.96,-11.04,;21.73,-9.7,;20.96,-8.36,;21.73,-12.37,;21.33,-13.86,;22.82,-14.25,;23.22,-12.76,;23.59,-15.59,;22.82,-16.92,;23.59,-18.26,;21.28,-16.92,;22.04,-18.25,;18.65,-7.04,;19.42,-5.71,;17.11,-7.05,;16.08,-5.9,;16.41,-4.39,;14.67,-6.53,;13.35,-5.75,;13.35,-4.21,;12.01,-6.53,;10.68,-5.75,;9.34,-6.52,;9.34,-8.06,;10.67,-8.83,;10.67,-10.37,;8.01,-8.82,;6.68,-8.06,;5.35,-8.83,;6.68,-6.52,;8.01,-5.74,;8.01,-4.2,;14.84,-8.06,;13.81,-9.19,;14.28,-10.66,;15.78,-10.97,;16.81,-9.84,;16.34,-8.38,)|
Show InChI InChI=1S/C30H37F3N4O3S/c1-17-13-26(41-4)24(28(38)35-17)14-34-29(39)27-19(3)37(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)36-15-22(16-36)40-30(31,32)33/h5-8,13,18,20-22H,9-12,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,21-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541906
PNG
(CHEMBL4649131)
Show SMILES [H][C@@]1(OC[C@@H](CO1)N(C)C)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:10.11,(18.83,-46.14,;18.07,-47.47,;17.3,-48.81,;18.07,-50.14,;19.61,-50.14,;20.38,-48.8,;19.61,-47.46,;20.38,-51.47,;19.61,-52.8,;21.92,-51.46,;17.3,-46.15,;18.06,-44.81,;15.77,-46.15,;14.73,-45,;15.06,-43.5,;13.32,-45.63,;11.99,-44.86,;12,-43.32,;10.65,-45.62,;9.33,-44.85,;7.99,-45.61,;7.99,-47.15,;9.32,-47.93,;9.32,-49.47,;6.66,-47.92,;5.33,-47.15,;3.99,-47.93,;5.33,-45.61,;6.66,-44.84,;6.66,-43.3,;13.49,-47.15,;12.46,-48.29,;12.93,-49.75,;14.44,-50.07,;15.46,-48.93,;14.99,-47.48,)|
Show InChI InChI=1S/C26H34N4O4S/c1-15-11-22(35-6)20(24(31)28-15)12-27-25(32)23-16(2)30(21-10-8-7-9-19(21)23)17(3)26-33-13-18(14-34-26)29(4)5/h7-11,17-18,26H,12-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,18-,26-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541904
PNG
(CHEMBL4639569)
Show SMILES [H][C@]1(CC[C@@H](CC1)N1CC(F)(F)C1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,wD:13.15,1.0,(60.93,-34.76,;60.18,-36.1,;59.4,-37.43,;60.17,-38.76,;61.71,-38.76,;62.48,-37.42,;61.71,-36.08,;62.48,-40.09,;62.08,-41.58,;63.57,-41.97,;64.34,-43.31,;62.47,-43.05,;63.97,-40.49,;59.4,-34.77,;60.17,-33.43,;57.87,-34.77,;56.84,-33.62,;57.16,-32.12,;55.43,-34.25,;54.1,-33.48,;54.11,-31.94,;52.76,-34.25,;51.43,-33.47,;50.09,-34.24,;50.09,-35.78,;51.43,-36.55,;51.43,-38.09,;48.76,-36.54,;47.43,-35.78,;46.1,-36.55,;47.43,-34.24,;48.76,-33.46,;48.76,-31.92,;55.6,-35.78,;54.56,-36.91,;55.03,-38.37,;56.54,-38.7,;57.56,-37.56,;57.1,-36.1,)|
Show InChI InChI=1S/C29H36F2N4O2S/c1-17-13-25(38-4)23(27(36)33-17)14-32-28(37)26-19(3)35(24-8-6-5-7-22(24)26)18(2)20-9-11-21(12-10-20)34-15-29(30,31)16-34/h5-8,13,18,20-21H,9-12,14-16H2,1-4H3,(H,32,37)(H,33,36)/t18-,20-,21+/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541895
PNG
(CHEMBL4639616 | US11459315, Example 12)
Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 |r|
Show InChI InChI=1S/C27H33F3N4O2S/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541918
PNG
(CHEMBL4641325)
Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r|
Show InChI InChI=1S/C27H33F3N4O2/c1-16-13-17(2)32-25(35)22(16)14-31-26(36)24-19(4)34(23-8-6-5-7-21(23)24)18(3)20-9-11-33(12-10-20)15-27(28,29)30/h5-8,13,18,20H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t18-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541919
PNG
(CHEMBL4632988)
Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(Cl)cc(C)[nH]c2=O)c2ccccc12 |r|
Show InChI InChI=1S/C26H30ClF3N4O2/c1-15-12-21(27)20(24(35)32-15)13-31-25(36)23-17(3)34(22-7-5-4-6-19(22)23)16(2)18-8-10-33(11-9-18)14-26(28,29)30/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,31,36)(H,32,35)/t16-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541916
PNG
(CHEMBL4633053)
Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(C)cc(Cl)[nH]c2=O)c2ccccc12 |r|
Show InChI InChI=1S/C26H30ClF3N4O2/c1-15-12-22(27)32-24(35)20(15)13-31-25(36)23-17(3)34(21-7-5-4-6-19(21)23)16(2)18-8-10-33(11-9-18)14-26(28,29)30/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,31,36)(H,32,35)/t16-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541917
PNG
(CHEMBL4644363)
Show SMILES COc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1 |r|
Show InChI InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)32-25(35)21(16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541897
PNG
(CHEMBL4634390 | US11459315, Example 109)
Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(SC3CCC3)cc(C)[nH]c2=O)c2ccccc12 |r|
Show InChI InChI=1S/C30H37F3N4O2S/c1-18-15-26(40-22-7-6-8-22)24(28(38)35-18)16-34-29(39)27-20(3)37(25-10-5-4-9-23(25)27)19(2)21-11-13-36(14-12-21)17-30(31,32)33/h4-5,9-10,15,19,21-22H,6-8,11-14,16-17H2,1-3H3,(H,34,39)(H,35,38)/t19-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541898
PNG
(CHEMBL4638163)
Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(Sc3ccccc3)cc(C)[nH]c2=O)c2ccccc12 |r|
Show InChI InChI=1S/C32H35F3N4O2S/c1-20-17-28(42-24-9-5-4-6-10-24)26(30(40)37-20)18-36-31(41)29-22(3)39(27-12-8-7-11-25(27)29)21(2)23-13-15-38(16-14-23)19-32(33,34)35/h4-12,17,21,23H,13-16,18-19H2,1-3H3,(H,36,41)(H,37,40)/t21-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541896
PNG
(CHEMBL4639975 | US11459315, Example 86)
Show SMILES CCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 |r|
Show InChI InChI=1S/C28H35F3N4O2S/c1-5-38-24-14-17(2)33-26(36)22(24)15-32-27(37)25-19(4)35(23-9-7-6-8-21(23)25)18(3)20-10-12-34(13-11-20)16-28(29,30)31/h6-9,14,18,20H,5,10-13,15-16H2,1-4H3,(H,32,37)(H,33,36)/t18-/m1/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...

ACS Med Chem Lett 11: 1205-1212 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00045
BindingDB Entry DOI: 10.7270/Q2Z89GZT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563822
PNG
(CHEMBL4779426)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C2COC2)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563823
PNG
(CHEMBL4799137)
Show SMILES CCOC(=O)CN1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12 |r|
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Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110359
PNG
(CHEMBL3605453)
Show SMILES C[C@H](C1CCOCC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r|
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM172038
PNG
(US10155002, Compound 44 | US10647700, Compound EPZ...)
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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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count ba...

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110357
PNG
(CHEMBL3605455)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r|
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563825
PNG
(CHEMBL4794859)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(F)F)CC2)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563825
PNG
(CHEMBL4794859)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(F)F)CC2)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins fol...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563820
PNG
(CHEMBL4779123)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C(=O)OC(C)C)c2ccccc12 |r|
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Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50017293
PNG
(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O |r|
Show InChI InChI=1S/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-/m0/s1
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM172038
PNG
(US10155002, Compound 44 | US10647700, Compound EPZ...)
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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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110355
PNG
(CHEMBL3605457)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563818
PNG
(CHEMBL4781657)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12 |r|
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Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563826
PNG
(CHEMBL4782143)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)C(F)F)CC2)c2ccccc12 |r|
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Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563818
PNG
(CHEMBL4781657)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12 |r|
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Assay Description
Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins fol...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563822
PNG
(CHEMBL4779426)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C2COC2)c2ccccc12 |r|
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Assay Description
Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins fol...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563827
PNG
(CHEMBL4797333)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ccccc12 |r|
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Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50545727
PNG
(CHEMBL4637906)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)N[C@@H]1C[C@H]1\C(CC)=C\c1ccccc1)NCCO |r,wU:4.4,9.9,wD:1.0,11.13,(70.57,-28.79,;70.57,-30.33,;70.57,-31.87,;69.24,-32.64,;67.91,-31.87,;67.91,-33.41,;67.91,-30.33,;69.24,-29.56,;66.58,-32.64,;65.24,-31.87,;64.47,-30.54,;63.7,-31.87,;62.37,-32.64,;62.37,-34.18,;63.7,-34.95,;61.03,-31.87,;59.7,-32.64,;58.36,-31.87,;57.04,-32.65,;57.04,-34.18,;58.37,-34.95,;59.7,-34.18,;71.91,-29.56,;73.24,-30.33,;74.57,-29.56,;75.91,-30.33,)|
Show InChI InChI=1S/C21H32N2O/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)23-19-10-8-18(9-11-19)22-12-13-24/h3-7,14,18-24H,2,8-13,15H2,1H3/b17-14+/t18-,19-,20-,21+/m0/s1
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Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRK...

ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
BindingDB Entry DOI: 10.7270/Q22N55VZ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110358
PNG
(CHEMBL3605454)
Show SMILES C[C@H](C1CCN(C)CC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r|
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110356
PNG
(CHEMBL3605456)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12 |r|
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50110355
PNG
(CHEMBL3605457)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12 |r|
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50017293
PNG
(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O |r|
Show InChI InChI=1S/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-/m0/s1
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Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count ba...

Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563817
PNG
(CHEMBL4787149)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50541920
PNG
(Cpi-1205 | Lirametostat)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
Show InChI InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563824
PNG
(CHEMBL4777385)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12 |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563819
PNG
(CHEMBL4800227)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C(=O)C(C)C)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins follow...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50563823
PNG
(CHEMBL4799137)
Show SMILES CCOC(=O)CN1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12 |r|
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TBA

Assay Description
Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins fol...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2QZ2FQB
More data for this
Ligand-Target Pair
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