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Patent code US10098888

Compile Data Set for Download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
H3K27me2


(Homo sapiens (human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a<5n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
H3K27me2


(Homo sapiens (human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 8.40n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 9.67n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a<10n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
H3K27me2


(Homo sapiens (human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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n/an/a 15n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a 22.9n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 47.4n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 75.7n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
H3K27me3


(Homo sapiens (human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a 77n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a 89.6n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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MMDB

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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
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(OCCOC)cc1
Show InChI InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a>100n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
H3K27me3


(Homo sapiens (human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 104n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
H3K27me3


(Homo sapiens (human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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n/an/a 110n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...


US Patent US10098888 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%