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Compile Data Set for Download or QSAR

Found 863 hits with Last Name = 'seki' and Initial = 'm'   
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
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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36n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50206007
PNG
(3-Hydroxy-chromen-2-one | 3-hydroxy-2H-chromen-2-o...)
Show SMILES Oc1cc2ccccc2oc1=O
Show InChI InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
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156n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-1,4-galactosyltransferase 1


(Homo sapiens (Human))
BDBM50324492
PNG
(CHEMBL1214871)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](COCCOCCOCCOCc3ccc4ccccc4c3)[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H44N2O20P2/c35-24-7-8-34(32(41)33-24)30-28(39)26(37)23(51-30)18-50-55(42,43)54-56(44,45)53-31-29(40)27(38)25(36)22(52-31)17-49-14-12-47-10-9-46-11-13-48-16-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,15,22-23,25-31,36-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,35,41)/t22-,23-,25+,26-,27+,28-,29-,30-,31-/m1/s1
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1.86E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human Beta-1,4-galactosyltransferase 1


J Med Chem 53: 5607-19 (2010)


Article DOI: 10.1021/jm100612r
BindingDB Entry DOI: 10.7270/Q2WS8TFD
More data for this
Ligand-Target Pair
D-Aspartate Oxidase (DDO)


(Homo sapiens (Human))
BDBM50427221
PNG
(5-Aminonicotinic Acid | CHEMBL1491941)
Show SMILES Nc1cncc(c1)C(O)=O
Show InChI InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
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3.80E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DDO


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Rattus norvegicus)
BDBM50427221
PNG
(5-Aminonicotinic Acid | CHEMBL1491941)
Show SMILES Nc1cncc(c1)C(O)=O
Show InChI InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
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5.89E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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7.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) by oxygraphic assay


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50074328
PNG
(CHEMBL164585 | Thiophene-3-carboxylic acid)
Show SMILES OC(=O)c1ccsc1
Show InChI InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
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8.16E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Mus musculus)
BDBM50427221
PNG
(5-Aminonicotinic Acid | CHEMBL1491941)
Show SMILES Nc1cncc(c1)C(O)=O
Show InChI InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
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8.69E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50427206
PNG
(CHEMBL2324852)
Show SMILES OC(=O)c1cc2CCCc2s1
Show InChI InChI=1S/C8H8O2S/c9-8(10)7-4-5-2-1-3-6(5)11-7/h4H,1-3H2,(H,9,10)
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9.92E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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1.09E+4n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
D-Aspartate Oxidase (DDO)


(Homo sapiens (Human))
BDBM50121995
PNG
(CHEMBL3617316)
Show SMILES OC(=O)c1cn2cnnc2nc1O
Show InChI InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)
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1.51E+4n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DDO


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Mus musculus)
BDBM50121995
PNG
(CHEMBL3617316)
Show SMILES OC(=O)c1cn2cnnc2nc1O
Show InChI InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)
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3.26E+4n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Rattus norvegicus)
BDBM50121995
PNG
(CHEMBL3617316)
Show SMILES OC(=O)c1cn2cnnc2nc1O
Show InChI InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)
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6.59E+4n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-Aspartate Oxidase (DDO)


(Homo sapiens (Human))
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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1.53E+5n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DDO


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Mus musculus)
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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1.22E+6n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Rattus norvegicus)
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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1.56E+6n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant DDO using D-Asp


J Med Chem 58: 7328-40 (2015)


BindingDB Entry DOI: 10.7270/Q2WM1G6R
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/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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
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)


BindingDB Entry DOI: 10.7270/Q2KS6TM3
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/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))
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)


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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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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))
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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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))
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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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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)


BindingDB Entry DOI: 10.7270/Q2KS6TM3
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


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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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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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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


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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n/an/a 1.64n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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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)


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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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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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))
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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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))
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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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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


(Homo sapiens (Human))
BDBM172088
PNG
(US10155002, Compound 94 | US9090562, 94)
Show SMILES CCN(CC)Cc1ccc(cc1)-c1cc(N(CC)C2CCOCC2)c(C)c(c1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C34H46N4O3/c1-7-37(8-2)22-26-10-12-27(13-11-26)28-19-30(33(39)35-21-31-23(4)18-24(5)36-34(31)40)25(6)32(20-28)38(9-3)29-14-16-41-17-15-29/h10-13,18-20,29H,7-9,14-17,21-22H2,1-6H3,(H,35,39)(H,36,40)
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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


(Homo sapiens (Human))
BDBM172088
PNG
(US10155002, Compound 94 | US9090562, 94)
Show SMILES CCN(CC)Cc1ccc(cc1)-c1cc(N(CC)C2CCOCC2)c(C)c(c1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C34H46N4O3/c1-7-37(8-2)22-26-10-12-27(13-11-26)28-19-30(33(39)35-21-31-23(4)18-24(5)36-34(31)40)25(6)32(20-28)38(9-3)29-14-16-41-17-15-29/h10-13,18-20,29H,7-9,14-17,21-22H2,1-6H3,(H,35,39)(H,36,40)
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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))
BDBM172065
PNG
(US10155002, Compound 71 | US9090562, 71)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CC[C@@H](O)C2)cc1 |r|
Show InChI InChI=1/C34H44N4O4/c1-5-38(28-11-14-42-15-12-28)32-18-27(26-8-6-25(7-9-26)20-37-13-10-29(39)21-37)17-30(24(32)4)33(40)35-19-31-22(2)16-23(3)36-34(31)41/h6-9,16-18,28-29,39H,5,10-15,19-21H2,1-4H3,(H,35,40)(H,36,41)/t29-/s2
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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))
BDBM172065
PNG
(US10155002, Compound 71 | US9090562, 71)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CC[C@@H](O)C2)cc1 |r|
Show InChI InChI=1/C34H44N4O4/c1-5-38(28-11-14-42-15-12-28)32-18-27(26-8-6-25(7-9-26)20-37-13-10-29(39)21-37)17-30(24(32)4)33(40)35-19-31-22(2)16-23(3)36-34(31)41/h6-9,16-18,28-29,39H,5,10-15,19-21H2,1-4H3,(H,35,40)(H,36,41)/t29-/s2
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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


(Homo sapiens (Human))
BDBM172173
PNG
(US10155002, Compound 181 | US9090562, 181)
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(cc1)C(=O)N1CCC1 |r,wU:3.2,wD:6.9,(2.28,8,;1.51,6.67,;2.28,5.33,;3.82,5.33,;4.59,6.67,;6.13,6.67,;6.9,5.33,;6.13,4,;4.59,4,;8.44,5.33,;9.21,4,;9.21,6.67,;1.51,4,;-.03,4,;-.8,2.67,;-.03,1.33,;1.51,1.33,;2.28,,;3.82,,;1.51,-1.33,;2.28,-2.67,;1.51,-4,;2.28,-5.33,;3.82,-5.33,;1.51,-6.67,;-.03,-6.67,;-.8,-8,;-.8,-5.33,;-.03,-4,;-.8,-2.67,;2.28,2.67,;3.82,2.67,;-2.34,2.67,;-3.11,4,;-4.65,4,;-5.42,2.67,;-4.65,1.33,;-3.11,1.33,;-6.96,2.67,;-7.73,1.33,;-7.73,4,;-7.33,5.49,;-8.82,5.89,;-9.21,4.4,)|
Show InChI InChI=1/C36H47N5O3/c1-7-41(30-15-13-29(14-16-30)39(5)6)33-21-28(26-9-11-27(12-10-26)36(44)40-17-8-18-40)20-31(25(33)4)34(42)37-22-32-23(2)19-24(3)38-35(32)43/h9-12,19-21,29-30H,7-8,13-18,22H2,1-6H3,(H,37,42)(H,38,43)/t29-,30-
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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))
BDBM172173
PNG
(US10155002, Compound 181 | US9090562, 181)
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(cc1)C(=O)N1CCC1 |r,wU:3.2,wD:6.9,(2.28,8,;1.51,6.67,;2.28,5.33,;3.82,5.33,;4.59,6.67,;6.13,6.67,;6.9,5.33,;6.13,4,;4.59,4,;8.44,5.33,;9.21,4,;9.21,6.67,;1.51,4,;-.03,4,;-.8,2.67,;-.03,1.33,;1.51,1.33,;2.28,,;3.82,,;1.51,-1.33,;2.28,-2.67,;1.51,-4,;2.28,-5.33,;3.82,-5.33,;1.51,-6.67,;-.03,-6.67,;-.8,-8,;-.8,-5.33,;-.03,-4,;-.8,-2.67,;2.28,2.67,;3.82,2.67,;-2.34,2.67,;-3.11,4,;-4.65,4,;-5.42,2.67,;-4.65,1.33,;-3.11,1.33,;-6.96,2.67,;-7.73,1.33,;-7.73,4,;-7.33,5.49,;-8.82,5.89,;-9.21,4.4,)|
Show InChI InChI=1/C36H47N5O3/c1-7-41(30-15-13-29(14-16-30)39(5)6)33-21-28(26-9-11-27(12-10-26)36(44)40-17-8-18-40)20-31(25(33)4)34(42)37-22-32-23(2)19-24(3)38-35(32)43/h9-12,19-21,29-30H,7-8,13-18,22H2,1-6H3,(H,37,42)(H,38,43)/t29-,30-
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


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


(Homo sapiens (Human))
BDBM172093
PNG
(US10155002, Compound 99 | US9090562, 99)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNCCCO)cc1
Show InChI InChI=1S/C33H44N4O4/c1-5-37(28-11-15-41-16-12-28)31-19-27(26-9-7-25(8-10-26)20-34-13-6-14-38)18-29(24(31)4)32(39)35-21-30-22(2)17-23(3)36-33(30)40/h7-10,17-19,28,34,38H,5-6,11-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
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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))
BDBM172093
PNG
(US10155002, Compound 99 | US9090562, 99)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CNCCCO)cc1
Show InChI InChI=1S/C33H44N4O4/c1-5-37(28-11-15-41-16-12-28)31-19-27(26-9-7-25(8-10-26)20-34-13-6-14-38)18-29(24(31)4)32(39)35-21-30-22(2)17-23(3)36-33(30)40/h7-10,17-19,28,34,38H,5-6,11-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
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Epizyme, Inc.

US Patent




US Patent US10155002 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TM3
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Ligand-Target Pair
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