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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'daigle' and Initial = 'sr'   
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))
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))
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))
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
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244794
PNG
(US9446064, A75)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,22.24,wD:24.27,8.8,10.11,(4.17,6.58,;2.69,6.98,;2.29,8.46,;1.35,6.21,;.02,6.98,;-1.31,6.21,;-1.31,4.67,;-2.78,4.19,;-3.68,5.44,;-5.22,5.44,;-2.78,6.68,;-3.55,8.02,;-3.55,2.86,;-2.64,1.61,;-3.55,.36,;-5.01,.84,;-6.35,.07,;-6.35,-1.47,;-7.68,.84,;-7.68,2.38,;-6.35,3.15,;-5.01,2.38,;1.75,4.72,;3.09,3.95,;2.32,2.61,;2.71,1.13,;4.2,.73,;4.6,-.76,;5.85,-1.66,;5.37,-3.13,;6.14,-4.46,;5.37,-5.8,;3.83,-5.8,;3.06,-4.46,;3.83,-3.13,;3.35,-1.66,;6.14,-7.13,;5.37,-8.46,;7.68,-7.13,;6.91,-8.46,;.98,3.38,)|
Show InChI InChI=1/C31H43N7O3/c1-17(2)38(15-24-26(39)27(40)30(41-24)37-11-10-21-28(32)33-16-34-29(21)37)20-12-18(13-20)6-9-25-35-22-8-7-19(31(3,4)5)14-23(22)36-25/h7-8,10-11,14,16-18,20,24,26-27,30,39-40H,6,9,12-13,15H2,1-5H3,(H,35,36)(H2,32,33,34)/t18-,20-,24-,26-,27-,30-/s2
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n/an/a 0.590n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244792
PNG
(US9446064, A5)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(Cl)c(cc3[nH]2)C(F)(F)F)C1 |r,wU:24.27,22.24,5.4,7.12,wD:10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;-1.64,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-.55,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-9.51,-3.22,;-10.28,-1.89,;-10.28,-4.56,;-8.74,-4.56,;.54,-2.44,)|
Show InChI InChI=1/C27H32ClF3N8O3/c1-12(2)38(9-19-22(40)23(41)26(42-19)39-11-35-21-24(32)33-10-34-25(21)39)14-5-13(6-14)3-4-20-36-17-7-15(27(29,30)31)16(28)8-18(17)37-20/h7-8,10-14,19,22-23,26,40-41H,3-6,9H2,1-2H3,(H,36,37)(H2,32,33,34)/t13-,14+,19-,22-,23-,26-/s2
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n/an/a 0.590n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244795
PNG
(US9446064, A86)
Show SMILES CN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:5.10,3.2,wD:22.25,20.22,6.6,8.9,(-2.45,-1.08,;-2.84,.41,;-4.18,1.18,;-5.51,.41,;-5.51,-1.13,;-6.98,-1.6,;-7.88,-.36,;-9.42,-.36,;-6.98,.89,;-7.75,2.22,;-7.75,-2.94,;-6.84,-4.18,;-7.75,-5.43,;-9.21,-4.95,;-10.55,-5.72,;-10.55,-7.26,;-11.88,-4.95,;-11.88,-3.41,;-10.55,-2.64,;-9.21,-3.41,;-1.51,1.18,;-1.11,2.67,;.38,2.27,;1.71,3.04,;3.04,2.27,;4.38,3.04,;5.84,2.56,;6.75,3.81,;8.28,3.97,;8.9,5.38,;8,6.62,;6.47,6.46,;5.84,5.06,;4.38,4.58,;10.39,5.78,;11.48,4.69,;10.79,7.26,;11.88,6.18,;-.02,.78,)|
Show InChI InChI=1/C29H39N7O3/c1-29(2,3)17-6-7-20-21(13-17)34-23(33-20)8-5-16-11-18(12-16)35(4)14-22-24(37)25(38)28(39-22)36-10-9-19-26(30)31-15-32-27(19)36/h6-7,9-10,13,15-16,18,22,24-25,28,37-38H,5,8,11-12,14H2,1-4H3,(H,33,34)(H2,30,31,32)/t16-,18+,22-,24-,25-,28-/s2
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n/an/a 0.620n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244791
PNG
(US9446064, A3)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19-,22-,25-,26-,29-/s2
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n/an/a 0.730n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/s2
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n/an/a 0.740n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10143704 (2018)


BindingDB Entry DOI: 10.7270/Q2FB551H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/s2
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US Patent
n/an/a 0.740n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244796
PNG
(US9446064, A87)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(OC(F)(F)F)ccc3[nH]2)C1 |r,wU:7.12,5.4,wD:22.24,24.27,8.8,10.11,(3.3,6.13,;1.81,6.53,;1.41,8.02,;.48,5.76,;-.86,6.53,;-2.19,5.76,;-2.19,4.22,;-3.66,3.75,;-4.56,4.99,;-6.1,4.99,;-3.66,6.24,;-4.43,7.57,;-4.43,2.41,;-3.52,1.17,;-4.43,-.08,;-5.89,.4,;-7.22,-.37,;-7.22,-1.91,;-8.56,.4,;-8.56,1.94,;-7.22,2.71,;-5.89,1.94,;.88,4.27,;2.21,3.5,;1.44,2.17,;1.84,.68,;3.32,.28,;3.72,-1.2,;4.97,-2.11,;4.49,-3.57,;5.26,-4.91,;4.49,-6.24,;5.58,-7.33,;7.07,-6.93,;8.16,-8.02,;7.47,-5.44,;8.56,-6.53,;2.95,-6.24,;2.18,-4.91,;2.95,-3.57,;2.48,-2.11,;.11,2.94,)|
Show InChI InChI=1/C28H34F3N7O4/c1-14(2)38(12-21-23(39)24(40)27(41-21)37-8-7-18-25(32)33-13-34-26(18)37)16-9-15(10-16)3-6-22-35-19-5-4-17(11-20(19)36-22)42-28(29,30)31/h4-5,7-8,11,13-16,21,23-24,27,39-40H,3,6,9-10,12H2,1-2H3,(H,35,36)(H2,32,33,34)/t15-,16+,21-,23-,24-,27-/s2
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Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244797
PNG
(US9446064, A91)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3ccc(OC(F)(F)F)cc3n2)C1 |r,wU:8.8,10.11,wD:7.12,5.4,22.24,24.27,(.8,-8.12,;1.2,-6.63,;2.69,-6.23,;.11,-5.54,;-1.11,-6.25,;-2.33,-5.54,;-2.33,-4.13,;-3.67,-3.69,;-4.5,-4.84,;-5.91,-4.84,;-3.67,-5.98,;-4.38,-7.2,;-4.38,-2.47,;-3.55,-1.33,;-4.38,-.19,;-5.72,-.63,;-6.94,.08,;-6.94,1.49,;-8.16,-.63,;-8.16,-2.04,;-6.94,-2.74,;-5.72,-2.04,;.48,-4.18,;-.29,-2.84,;1.04,-2.07,;1.44,-.59,;2.93,-.19,;3.33,1.3,;2.08,2.21,;2.56,3.67,;1.79,5,;2.56,6.34,;4.1,6.34,;5.18,7.43,;6.67,7.03,;7.07,5.54,;7.76,8.12,;8.16,6.63,;4.87,5,;4.1,3.67,;4.57,2.21,;1.81,-3.41,)|
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n/an/a 2.18n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244793
PNG
(US9446064, A69)
Show SMILES CN(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:5.10,3.2,wD:22.25,20.22,6.6,8.9,(-2.45,-1.08,;-2.84,.41,;-4.18,1.18,;-5.51,.41,;-5.51,-1.13,;-6.98,-1.6,;-7.88,-.36,;-9.42,-.36,;-6.98,.89,;-7.75,2.22,;-7.75,-2.94,;-6.84,-4.18,;-7.75,-5.43,;-9.21,-4.95,;-10.55,-5.72,;-10.55,-7.26,;-11.88,-4.95,;-11.88,-3.41,;-10.55,-2.64,;-9.21,-3.41,;-1.51,1.18,;-1.11,2.67,;.38,2.27,;1.71,3.04,;3.04,2.27,;4.38,3.04,;5.84,2.56,;6.75,3.81,;8.28,3.97,;8.9,5.38,;8,6.62,;6.47,6.46,;5.84,5.06,;4.38,4.58,;10.39,5.78,;11.48,4.69,;10.79,7.26,;11.88,6.18,;-.02,.78,)|
Show InChI InChI=1/C30H41N7O2/c1-30(2,3)19-6-7-22-23(14-19)35-25(34-22)8-5-17-11-20(12-17)36(4)15-18-13-24(27(39)26(18)38)37-10-9-21-28(31)32-16-33-29(21)37/h6-7,9-10,14,16-18,20,24,26-27,38-39H,5,8,11-13,15H2,1-4H3,(H,34,35)(H2,31,32,33)/t17-,18-,20+,24-,26-,27+/s2
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Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM244798
PNG
(US9446064, A93)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H]1C[C@H](CCc2nc3ccc(OC(F)(F)F)cc3n2)C1 |r,wU:8.8,10.11,22.24,wD:7.12,5.4,24.27,(.8,-8.12,;1.2,-6.63,;2.69,-6.23,;.11,-5.54,;-1.11,-6.25,;-2.33,-5.54,;-2.33,-4.13,;-3.67,-3.69,;-4.5,-4.84,;-5.91,-4.84,;-3.67,-5.98,;-4.38,-7.2,;-4.38,-2.47,;-3.55,-1.33,;-4.38,-.19,;-5.72,-.63,;-6.94,.08,;-6.94,1.49,;-8.16,-.63,;-8.16,-2.04,;-6.94,-2.74,;-5.72,-2.04,;.48,-4.18,;-.29,-2.84,;1.04,-2.07,;1.44,-.59,;2.93,-.19,;3.33,1.3,;2.08,2.21,;2.56,3.67,;1.79,5,;2.56,6.34,;4.1,6.34,;5.18,7.43,;6.67,7.03,;7.07,5.54,;8.16,6.63,;7.76,8.12,;4.87,5,;4.1,3.67,;4.57,2.21,;1.81,-3.41,)|
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n/an/a 2.92n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...


US Patent US9446064 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28WH
More data for this
Ligand-Target Pair