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Compile Data Set for Download or QSAR

Found 2529 hits with Last Name = 'chesworth' and Initial = 'r'   
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, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92649
PNG
(EPZ004777)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21?,22-,23-,26?/m1/s1
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0.300n/an/a 0.100n/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297395
PNG
(US10112968, Compound D16)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC(C(O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
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0.300n/an/a 0.0100n/a 0.000300 3.00E+6n/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92648
PNG
(EPZ004450)
Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C26H37N7O4/c1-26(2,3)16-6-8-17(9-7-16)31-25(36)28-11-5-12-32(4)14-19-20(34)21(35)24(37-19)33-13-10-18-22(27)29-15-30-23(18)33/h6-10,13,15,19-21,24,34-35H,5,11-12,14H2,1-4H3,(H2,27,29,30)(H2,28,31,36)/t19?,20-,21-,24?/m1/s1
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4n/an/an/an/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92647
PNG
(EPZ003696)
Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17?,19-,20-,23?/m1/s1
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13n/an/an/an/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297394
PNG
(US10112968, Compound C118)
Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
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13n/an/a 1.70n/a 0.0200 1.20E+7n/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92642
PNG
(SAH)
Show SMILES NC(CCSCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7?,9-,10-,13?/m1/s1
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320n/an/a 71n/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297392
PNG
(US10112968, Compound SAH)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OC=O |r|
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320n/an/a 71n/a 0.100 1.40E+6n/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297393
PNG
(US10112968, Compound C94)
Show SMILES CN(CCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
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845n/an/a 167n/a 0.200 1.20E+6n/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92646
PNG
(EPZ003647)
Show SMILES CN(CCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H34N8O4/c1-24(2,3)14-5-7-15(8-6-14)30-23(35)26-9-10-31(4)11-16-18(33)19(34)22(36-16)32-13-29-17-20(25)27-12-28-21(17)32/h5-8,12-13,16,18-19,22,33-34H,9-11H2,1-4H3,(H2,25,27,28)(H2,26,30,35)/t16?,18-,19-,22?/m1/s1
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845n/an/a 167n/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92644
PNG
(EPZ002446)
Show SMILES CC(C)N(C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H22N6O3/c1-7(2)19(3)4-8-10(21)11(22)14(23-8)20-6-18-9-12(15)16-5-17-13(9)20/h5-8,10-11,14,21-22H,4H2,1-3H3,(H2,15,16,17)/t8?,10-,11-,14?/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92645
PNG
(EPZ003144)
Show SMILES CN(CCNC(=O)OCC1c2ccccc2-c2ccccc12)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C28H31N7O5/c1-34(12-21-23(36)24(37)27(40-21)35-15-33-22-25(29)31-14-32-26(22)35)11-10-30-28(38)39-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20-21,23-24,27,36-37H,10-13H2,1H3,(H,30,38)(H2,29,31,32)/t21?,23-,24-,27?/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92643
PNG
(EPZ000004)
Show SMILES CN(C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6?,8-,9-,12?/m1/s1
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3.80E+4n/an/an/an/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146201
PNG
(6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5...)
Show SMILES Oc1ccc2C(C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells


Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172085
PNG
(US10155002, Compound 91 | US9090562, 91)
Show SMILES CCNCc1ccc(cc1)-c1cc(N(CC)C2CCOCC2)c(C)c(c1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C32H42N4O3/c1-6-33-19-24-8-10-25(11-9-24)26-17-28(31(37)34-20-29-21(3)16-22(4)35-32(29)38)23(5)30(18-26)36(7-2)27-12-14-39-15-13-27/h8-11,16-18,27,33H,6-7,12-15,19-20H2,1-5H3,(H,34,37)(H,35,38)
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n/an/a 0.520n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172085
PNG
(US10155002, Compound 91 | US9090562, 91)
Show SMILES CCNCc1ccc(cc1)-c1cc(N(CC)C2CCOCC2)c(C)c(c1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C32H42N4O3/c1-6-33-19-24-8-10-25(11-9-24)26-17-28(31(37)34-20-29-21(3)16-22(4)35-32(29)38)23(5)30(18-26)36(7-2)27-12-14-39-15-13-27/h8-11,16-18,27,33H,6-7,12-15,19-20H2,1-5H3,(H,34,37)(H,35,38)
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n/an/a 0.520n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297391
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3...)
Show SMILES CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3cc(c(Cl)cc3[nH]2)C(F)(F)F)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;5.2,.24,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,-2.84,;5.2,-4.38,;6.53,-2.07,;6.53,-3.61,;-6.11,-3.73,)|
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n/an/a 0.590n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297390
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1s,3...)
Show SMILES CC(C)N(CC1OC([C@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wU:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)|
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n/an/a 0.730n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM297389
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3...)
Show SMILES CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)|
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n/an/a 0.740n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10112968 (2018)


Article DOI: 10.1016/j.bmcl.2005.03.024
BindingDB Entry DOI: 10.7270/Q20R9RFJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172163
PNG
(US10155002, Compound 171 | US9090562, 171)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C33H44N6O3/c1-6-39(27-9-15-42-16-10-27)30-19-26(25-7-8-31(34-20-25)38-13-11-37(5)12-14-38)18-28(24(30)4)32(40)35-21-29-22(2)17-23(3)36-33(29)41/h7-8,17-20,27H,6,9-16,21H2,1-5H3,(H,35,40)(H,36,41)
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n/an/a 0.760n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172163
PNG
(US10155002, Compound 171 | US9090562, 171)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C33H44N6O3/c1-6-39(27-9-15-42-16-10-27)30-19-26(25-7-8-31(34-20-25)38-13-11-37(5)12-14-38)18-28(24(30)4)32(40)35-21-29-22(2)17-23(3)36-33(29)41/h7-8,17-20,27H,6,9-16,21H2,1-5H3,(H,35,40)(H,36,41)
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n/an/a 0.760n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172087
PNG
(US10155002, Compound 93 | US9090562, 93)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNCC2CC2)cc1
Show InChI InChI=1S/C34H44N4O3/c1-5-38(29-12-14-41-15-13-29)32-18-28(27-10-8-26(9-11-27)20-35-19-25-6-7-25)17-30(24(32)4)33(39)36-21-31-22(2)16-23(3)37-34(31)40/h8-11,16-18,25,29,35H,5-7,12-15,19-21H2,1-4H3,(H,36,39)(H,37,40)
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n/an/a 0.870n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172087
PNG
(US10155002, Compound 93 | US9090562, 93)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNCC2CC2)cc1
Show InChI InChI=1S/C34H44N4O3/c1-5-38(29-12-14-41-15-13-29)32-18-28(27-10-8-26(9-11-27)20-35-19-25-6-7-25)17-30(24(32)4)33(39)36-21-31-22(2)16-23(3)37-34(31)40/h8-11,16-18,25,29,35H,5-7,12-15,19-21H2,1-4H3,(H,36,39)(H,37,40)
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n/an/a 0.870n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172176
PNG
(EPZ009161 | US10155002, Compound 184 | US9090562, ...)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCNCC1
Show InChI InChI=1S/C34H46N6O3/c1-5-7-25-18-23(3)38-34(42)30(25)22-37-33(41)29-19-27(26-8-9-32(36-21-26)39-14-12-35-13-15-39)20-31(24(29)4)40(6-2)28-10-16-43-17-11-28/h8-9,18-21,28,35H,5-7,10-17,22H2,1-4H3,(H,37,41)(H,38,42)
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n/an/a 0.920n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172176
PNG
(EPZ009161 | US10155002, Compound 184 | US9090562, ...)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCNCC1
Show InChI InChI=1S/C34H46N6O3/c1-5-7-25-18-23(3)38-34(42)30(25)22-37-33(41)29-19-27(26-8-9-32(36-21-26)39-14-12-35-13-15-39)20-31(24(29)4)40(6-2)28-10-16-43-17-11-28/h8-9,18-21,28,35H,5-7,10-17,22H2,1-4H3,(H,37,41)(H,38,42)
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n/an/a 0.920n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM121392
PNG
(US8722877, 17)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21?,22-,23-,26-/m1/s1
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n/an/a<1n/an/an/an/a8.025



Epizyme, Inc.

US Patent


Assay Description
Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...


US Patent US8722877 (2014)


BindingDB Entry DOI: 10.7270/Q2X63KKV
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172080
PNG
(US10155002, Compound 86 | US9090562, 86)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCCNCC2)cc1
Show InChI InChI=1S/C35H47N5O3/c1-5-40(30-11-17-43-18-12-30)33-21-29(28-9-7-27(8-10-28)23-39-15-6-13-36-14-16-39)20-31(26(33)4)34(41)37-22-32-24(2)19-25(3)38-35(32)42/h7-10,19-21,30,36H,5-6,11-18,22-23H2,1-4H3,(H,37,41)(H,38,42)
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n/an/a 1.12n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50175419
PNG
(4-(2-phenyl-1H-indol-3-yl)phenol | CHEMBL371012)
Show SMILES Oc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C20H15NO/c22-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)21-20(19)15-6-2-1-3-7-15/h1-13,21-22H
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n/an/a 1.12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172080
PNG
(US10155002, Compound 86 | US9090562, 86)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCCNCC2)cc1
Show InChI InChI=1S/C35H47N5O3/c1-5-40(30-11-17-43-18-12-30)33-21-29(28-9-7-27(8-10-28)23-39-15-6-13-36-14-16-39)20-31(26(33)4)34(41)37-22-32-24(2)19-25(3)38-35(32)42/h7-10,19-21,30,36H,5-6,11-18,22-23H2,1-4H3,(H,37,41)(H,38,42)
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n/an/a 1.12n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.18n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50146201
PNG
(6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5...)
Show SMILES Oc1ccc2C(C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells


Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172138
PNG
(EPZ007428 | US10155002, Compound 145 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1cnn(C)c1 |r,wU:3.2,wD:6.9,(-2,5.32,;-3.33,4.55,;-3.33,3.01,;-4.67,2.24,;-4.67,.7,;-6,-.07,;-7.34,.7,;-7.34,2.24,;-6,3.01,;-8.67,-.07,;-10,.7,;-8.67,-1.61,;-2,2.24,;-2,.7,;-.67,-.07,;.67,.7,;.67,2.24,;2,3.01,;2,4.55,;3.33,2.24,;4.67,3.01,;6,2.24,;7.34,3.01,;7.34,4.55,;8.67,2.24,;8.67,.7,;10,-.07,;7.34,-.07,;6,.7,;4.67,-.07,;-.67,3.01,;-.67,4.55,;-.67,-1.61,;-1.91,-2.52,;-1.44,-3.98,;.1,-3.98,;.87,-5.32,;.58,-2.52,)|
Show InChI InChI=1/C30H42N6O2/c1-8-36(25-11-9-24(10-12-25)34(5)6)28-15-22(23-16-32-35(7)18-23)14-26(21(28)4)29(37)31-17-27-19(2)13-20(3)33-30(27)38/h13-16,18,24-25H,8-12,17H2,1-7H3,(H,31,37)(H,33,38)/t24-,25-
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n/an/a 1.39n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172138
PNG
(EPZ007428 | US10155002, Compound 145 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1cnn(C)c1 |r,wU:3.2,wD:6.9,(-2,5.32,;-3.33,4.55,;-3.33,3.01,;-4.67,2.24,;-4.67,.7,;-6,-.07,;-7.34,.7,;-7.34,2.24,;-6,3.01,;-8.67,-.07,;-10,.7,;-8.67,-1.61,;-2,2.24,;-2,.7,;-.67,-.07,;.67,.7,;.67,2.24,;2,3.01,;2,4.55,;3.33,2.24,;4.67,3.01,;6,2.24,;7.34,3.01,;7.34,4.55,;8.67,2.24,;8.67,.7,;10,-.07,;7.34,-.07,;6,.7,;4.67,-.07,;-.67,3.01,;-.67,4.55,;-.67,-1.61,;-1.91,-2.52,;-1.44,-3.98,;.1,-3.98,;.87,-5.32,;.58,-2.52,)|
Show InChI InChI=1/C30H42N6O2/c1-8-36(25-11-9-24(10-12-25)34(5)6)28-15-22(23-16-32-35(7)18-23)14-26(21(28)4)29(37)31-17-27-19(2)13-20(3)33-30(27)38/h13-16,18,24-25H,8-12,17H2,1-7H3,(H,31,37)(H,33,38)/t24-,25-
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n/an/a 1.39n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172135
PNG
(EPZ007210 | US10155002, Compound 141 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)nc2=O)c1C)-c1ccc(CN2CCOCC2)cc1 |r,wU:3.2,wD:6.9,(4.23,-2.67,;3.47,-1.33,;1.93,-1.33,;1.15,-2.67,;1.93,-4,;1.15,-5.33,;-.38,-5.33,;-1.15,-4,;-.38,-2.67,;-1.15,-6.67,;-.39,-8,;-2.69,-6.67,;1.15,,;-.38,,;-1.15,1.33,;-.38,2.67,;1.15,2.67,;1.93,4,;1.15,5.33,;3.47,4,;4.23,5.33,;5.78,5.33,;6.54,6.67,;5.78,8,;8.08,6.67,;8.85,5.33,;10.39,5.33,;8.08,4,;6.54,4,;5.78,2.67,;1.93,1.33,;3.47,1.33,;-2.69,1.33,;-3.47,2.67,;-5,2.67,;-5.78,1.33,;-7.31,1.33,;-8.08,2.67,;-7.32,4,;-8.08,5.33,;-9.63,5.33,;-10.39,4,;-9.63,2.67,;-5,,;-3.47,,)|
Show InChI InChI=1/C37H50N5O3/c1-7-42(32-14-12-31(13-15-32)40(5)6)35-22-30(29-10-8-28(9-11-29)24-41-16-18-45-19-17-41)21-33(27(35)4)36(43)38-23-34-25(2)20-26(3)39-37(34)44/h8-11,20-22,31-32H,7,12-19,23-24H2,1-6H3,(H,38,43)/t31-,32-
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n/an/a 1.51n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172135
PNG
(EPZ007210 | US10155002, Compound 141 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)nc2=O)c1C)-c1ccc(CN2CCOCC2)cc1 |r,wU:3.2,wD:6.9,(4.23,-2.67,;3.47,-1.33,;1.93,-1.33,;1.15,-2.67,;1.93,-4,;1.15,-5.33,;-.38,-5.33,;-1.15,-4,;-.38,-2.67,;-1.15,-6.67,;-.39,-8,;-2.69,-6.67,;1.15,,;-.38,,;-1.15,1.33,;-.38,2.67,;1.15,2.67,;1.93,4,;1.15,5.33,;3.47,4,;4.23,5.33,;5.78,5.33,;6.54,6.67,;5.78,8,;8.08,6.67,;8.85,5.33,;10.39,5.33,;8.08,4,;6.54,4,;5.78,2.67,;1.93,1.33,;3.47,1.33,;-2.69,1.33,;-3.47,2.67,;-5,2.67,;-5.78,1.33,;-7.31,1.33,;-8.08,2.67,;-7.32,4,;-8.08,5.33,;-9.63,5.33,;-10.39,4,;-9.63,2.67,;-5,,;-3.47,,)|
Show InChI InChI=1/C37H50N5O3/c1-7-42(32-14-12-31(13-15-32)40(5)6)35-22-30(29-10-8-28(9-11-29)24-41-16-18-45-19-17-41)21-33(27(35)4)36(43)38-23-34-25(2)20-26(3)39-37(34)44/h8-11,20-22,31-32H,7,12-19,23-24H2,1-6H3,(H,38,43)/t31-,32-
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172089
PNG
(US10155002, Compound 95 | US9090562, 95)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNC[C@@H](O)CO)cc1 |r|
Show InChI InChI=1/C33H44N4O5/c1-5-37(27-10-12-42-13-11-27)31-16-26(25-8-6-24(7-9-25)17-34-18-28(39)20-38)15-29(23(31)4)32(40)35-19-30-21(2)14-22(3)36-33(30)41/h6-9,14-16,27-28,34,38-39H,5,10-13,17-20H2,1-4H3,(H,35,40)(H,36,41)/t28-/s2
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n/an/a 1.55n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172089
PNG
(US10155002, Compound 95 | US9090562, 95)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNC[C@@H](O)CO)cc1 |r|
Show InChI InChI=1/C33H44N4O5/c1-5-37(27-10-12-42-13-11-27)31-16-26(25-8-6-24(7-9-25)17-34-18-28(39)20-38)15-29(23(31)4)32(40)35-19-30-21(2)14-22(3)36-33(30)41/h6-9,14-16,27-28,34,38-39H,5,10-13,17-20H2,1-4H3,(H,35,40)(H,36,41)/t28-/s2
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n/an/a 1.55n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172162
PNG
(US10155002, Compound 170 | US9090562, 170)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(C)CC1 |r,wU:3.2,wD:6.9,(3.47,8,;2.69,6.67,;3.47,5.33,;5,5.33,;5.78,6.67,;7.31,6.67,;8.08,5.33,;7.31,4,;5.78,4,;9.63,5.33,;10.39,6.67,;10.39,4,;2.69,4,;1.15,4,;.38,2.67,;1.15,1.33,;2.69,1.33,;3.47,,;5,,;2.69,-1.33,;3.47,-2.67,;2.69,-4,;3.47,-5.33,;5,-5.33,;2.69,-6.67,;1.15,-6.67,;.38,-8,;.38,-5.33,;1.15,-4,;.38,-2.67,;3.47,2.67,;5,2.67,;-1.15,2.67,;-1.93,4,;-3.47,4,;-4.23,2.67,;-3.47,1.33,;-1.93,1.33,;-5.78,2.67,;-6.54,4,;-8.08,4,;-8.85,2.67,;-10.39,2.67,;-8.08,1.33,;-6.54,1.33,)|
Show InChI InChI=1/C36H51N7O2/c1-8-43(30-12-10-29(11-13-30)40(5)6)33-21-28(27-9-14-34(37-22-27)42-17-15-41(7)16-18-42)20-31(26(33)4)35(44)38-23-32-24(2)19-25(3)39-36(32)45/h9,14,19-22,29-30H,8,10-13,15-18,23H2,1-7H3,(H,38,44)(H,39,45)/t29-,30-
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n/an/a 1.63n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172162
PNG
(US10155002, Compound 170 | US9090562, 170)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(C)CC1 |r,wU:3.2,wD:6.9,(3.47,8,;2.69,6.67,;3.47,5.33,;5,5.33,;5.78,6.67,;7.31,6.67,;8.08,5.33,;7.31,4,;5.78,4,;9.63,5.33,;10.39,6.67,;10.39,4,;2.69,4,;1.15,4,;.38,2.67,;1.15,1.33,;2.69,1.33,;3.47,,;5,,;2.69,-1.33,;3.47,-2.67,;2.69,-4,;3.47,-5.33,;5,-5.33,;2.69,-6.67,;1.15,-6.67,;.38,-8,;.38,-5.33,;1.15,-4,;.38,-2.67,;3.47,2.67,;5,2.67,;-1.15,2.67,;-1.93,4,;-3.47,4,;-4.23,2.67,;-3.47,1.33,;-1.93,1.33,;-5.78,2.67,;-6.54,4,;-8.08,4,;-8.85,2.67,;-10.39,2.67,;-8.08,1.33,;-6.54,1.33,)|
Show InChI InChI=1/C36H51N7O2/c1-8-43(30-12-10-29(11-13-30)40(5)6)33-21-28(27-9-14-34(37-22-27)42-17-15-41(7)16-18-42)20-31(26(33)4)35(44)38-23-32-24(2)19-25(3)39-36(32)45/h9,14,19-22,29-30H,8,10-13,15-18,23H2,1-7H3,(H,38,44)(H,39,45)/t29-,30-
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172181
PNG
(US10155002, Compound 189 | US9090562, 189)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCN(CC1)C1CCN(C)CC1
Show InChI InChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34H,6-8,11-22,27H2,1-5H3,(H,42,48)(H,43,49)
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n/an/a 1.64n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172181
PNG
(US10155002, Compound 189 | US9090562, 189)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCN(CC1)C1CCN(C)CC1
Show InChI InChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34H,6-8,11-22,27H2,1-5H3,(H,42,48)(H,43,49)
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172181
PNG
(US10155002, Compound 189 | US9090562, 189)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCN(CC1)C1CCN(C)CC1
Show InChI InChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34H,6-8,11-22,27H2,1-5H3,(H,42,48)(H,43,49)
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n/an/a 1.82n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172181
PNG
(US10155002, Compound 189 | US9090562, 189)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc(N(CC)C2CCOCC2)c1C)-c1ccc(nc1)N1CCN(CC1)C1CCN(C)CC1
Show InChI InChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34H,6-8,11-22,27H2,1-5H3,(H,42,48)(H,43,49)
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172135
PNG
(EPZ007210 | US10155002, Compound 141 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)nc2=O)c1C)-c1ccc(CN2CCOCC2)cc1 |r,wU:3.2,wD:6.9,(4.23,-2.67,;3.47,-1.33,;1.93,-1.33,;1.15,-2.67,;1.93,-4,;1.15,-5.33,;-.38,-5.33,;-1.15,-4,;-.38,-2.67,;-1.15,-6.67,;-.39,-8,;-2.69,-6.67,;1.15,,;-.38,,;-1.15,1.33,;-.38,2.67,;1.15,2.67,;1.93,4,;1.15,5.33,;3.47,4,;4.23,5.33,;5.78,5.33,;6.54,6.67,;5.78,8,;8.08,6.67,;8.85,5.33,;10.39,5.33,;8.08,4,;6.54,4,;5.78,2.67,;1.93,1.33,;3.47,1.33,;-2.69,1.33,;-3.47,2.67,;-5,2.67,;-5.78,1.33,;-7.31,1.33,;-8.08,2.67,;-7.32,4,;-8.08,5.33,;-9.63,5.33,;-10.39,4,;-9.63,2.67,;-5,,;-3.47,,)|
Show InChI InChI=1/C37H50N5O3/c1-7-42(32-14-12-31(13-15-32)40(5)6)35-22-30(29-10-8-28(9-11-29)24-41-16-18-45-19-17-41)21-33(27(35)4)36(43)38-23-34-25(2)20-26(3)39-37(34)44/h8-11,20-22,31-32H,7,12-19,23-24H2,1-6H3,(H,38,43)/t31-,32-
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n/an/a 1.95n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172135
PNG
(EPZ007210 | US10155002, Compound 141 | US9090562, ...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)nc2=O)c1C)-c1ccc(CN2CCOCC2)cc1 |r,wU:3.2,wD:6.9,(4.23,-2.67,;3.47,-1.33,;1.93,-1.33,;1.15,-2.67,;1.93,-4,;1.15,-5.33,;-.38,-5.33,;-1.15,-4,;-.38,-2.67,;-1.15,-6.67,;-.39,-8,;-2.69,-6.67,;1.15,,;-.38,,;-1.15,1.33,;-.38,2.67,;1.15,2.67,;1.93,4,;1.15,5.33,;3.47,4,;4.23,5.33,;5.78,5.33,;6.54,6.67,;5.78,8,;8.08,6.67,;8.85,5.33,;10.39,5.33,;8.08,4,;6.54,4,;5.78,2.67,;1.93,1.33,;3.47,1.33,;-2.69,1.33,;-3.47,2.67,;-5,2.67,;-5.78,1.33,;-7.31,1.33,;-8.08,2.67,;-7.32,4,;-8.08,5.33,;-9.63,5.33,;-10.39,4,;-9.63,2.67,;-5,,;-3.47,,)|
Show InChI InChI=1/C37H50N5O3/c1-7-42(32-14-12-31(13-15-32)40(5)6)35-22-30(29-10-8-28(9-11-29)24-41-16-18-45-19-17-41)21-33(27(35)4)36(43)38-23-34-25(2)20-26(3)39-37(34)44/h8-11,20-22,31-32H,7,12-19,23-24H2,1-6H3,(H,38,43)/t31-,32-
PDB
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n/an/a 1.95n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172084
PNG
(US10155002, Compound 90 | US9090562, 90)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNC)cc1
Show InChI InChI=1S/C31H40N4O3/c1-6-35(26-11-13-38-14-12-26)29-17-25(24-9-7-23(8-10-24)18-32-5)16-27(22(29)4)30(36)33-19-28-20(2)15-21(3)34-31(28)37/h7-10,15-17,26,32H,6,11-14,18-19H2,1-5H3,(H,33,36)(H,34,37)
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n/an/a 1.99n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172084
PNG
(US10155002, Compound 90 | US9090562, 90)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNC)cc1
Show InChI InChI=1S/C31H40N4O3/c1-6-35(26-11-13-38-14-12-26)29-17-25(24-9-7-23(8-10-24)18-32-5)16-27(22(29)4)30(36)33-19-28-20(2)15-21(3)34-31(28)37/h7-10,15-17,26,32H,6,11-14,18-19H2,1-5H3,(H,33,36)(H,34,37)
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n/an/a 1.99n/an/an/an/an/a25



Epizyme, Inc.

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use....


US Patent US9090562 (2015)


BindingDB Entry DOI: 10.7270/Q2057DPX
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50095355
PNG
(CHEMBL3589029)
Show SMILES CN(CCN)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H22N4O/c1-23(12-11-20)14-16-13-21-22-19(16)15-7-9-18(10-8-15)24-17-5-3-2-4-6-17/h2-10,13H,11-12,14,20H2,1H3,(H,21,22)
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n/an/a 2n/an/an/an/an/an/a



Epizyme, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SA...


ACS Med Chem Lett 6: 655-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00071
BindingDB Entry DOI: 10.7270/Q20003V2
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50095436
PNG
(CHEMBL3589043)
Show SMILES CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2cccc(c2)C(=O)N(C)C)cc1
Show InChI InChI=1S/C23H29N5O2/c1-24-12-13-28(4)16-22-21(15-25-26-22)17-8-10-19(11-9-17)30-20-7-5-6-18(14-20)23(29)27(2)3/h5-11,14-15,24H,12-13,16H2,1-4H3,(H,25,26)
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Epizyme, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SA...


ACS Med Chem Lett 6: 655-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00071
BindingDB Entry DOI: 10.7270/Q20003V2
More data for this
Ligand-Target Pair
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