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Compile Data Set for Download or QSAR

Found 3091 hits with Last Name = 'kuntz' and Initial = 'kw'   
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
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 SMYD3


(Homo sapiens (Human))
BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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1.10n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varyin...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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1.20n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using fixed ...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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1.30n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varyin...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))
BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
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
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 SMYD3


(Homo sapiens (Human))
BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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4.70n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Mixed type inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using fixed N-ter...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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5.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
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
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
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
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
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
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
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-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378442
PNG
(N-((1R,3R,5S)-8-(((1r,4R)-4-aminocyclohexyl)sulfon...)
Show SMILES N[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C22H30N4O4S/c23-15-2-6-19(7-3-15)31(29,30)26-17-4-5-18(26)12-16(11-17)24-22(28)13-1-8-20-14(9-13)10-21(27)25-20/h1,8-9,15-19H,2-7,10-12,23H2,(H,24,28)(H,25,27)/t15-,16-,17+,18-,19-
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US Patent
n/an/a 0.440n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378443
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES NC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1F
Show InChI InChI=1S/C21H28FN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14-,15+,16-
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n/an/a 0.490n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

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))
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


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 US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378444
PNG
(N-((1R,3r,5S)-8-(((1-methylpiperidin-4-yl)methyl)s...)
Show SMILES CN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2ccc3NC(=O)Cc3c2)CC1
Show InChI InChI=1S/C23H32N4O4S/c1-26-8-6-15(7-9-26)14-32(30,31)27-19-3-4-20(27)13-18(12-19)24-23(29)16-2-5-21-17(10-16)11-22(28)25-21/h2,5,10,15,18-20H,3-4,6-9,11-14H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20-
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n/an/a 0.670n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378445
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES NC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C21H29N5O4S/c22-15-5-7-25(8-6-15)31(29,30)26-17-2-3-18(26)12-16(11-17)23-21(28)13-1-4-19-14(9-13)10-20(27)24-19/h1,4,9,15-18H,2-3,5-8,10-12,22H2,(H,23,28)(H,24,27)/t16-,17+,18-
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n/an/a 0.680n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

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


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 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))
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
Histone-lysine N-methyltransferase EZH2 (A677G)


(Homo sapiens (Human))
BDBM190202
PNG
(EPZ008337 | US9175331, 32)
Show SMILES CCN(C1CCC(CC1)N(C)C)c1cc(OC2CN(C)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C30H45N5O3/c1-8-35(23-11-9-22(10-12-23)33(5)6)28-15-24(38-25-17-34(7)18-25)14-26(21(28)4)29(36)31-16-27-19(2)13-20(3)32-30(27)37/h13-15,22-23,25H,8-12,16-18H2,1-7H3,(H,31,36)(H,32,37)
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n/an/a 0.800n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JQP
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (A677G)


(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 0.800n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JQP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28206
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy...)
Show SMILES COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
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n/an/a 0.800n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378446
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES NC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C21H28ClN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14-,15+,16-
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n/an/a 0.810n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

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


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 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 0.900n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JQP
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378447
PNG
(N-((2S,4S)-1-((4-aminopiperidin-1-yl)sulfonyl)-2-m...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)N1CCC(N)CC1)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C20H29N5O4S/c1-13-10-17(6-9-25(13)30(28,29)24-7-4-16(21)5-8-24)22-20(27)14-2-3-18-15(11-14)12-19(26)23-18/h2-3,11,13,16-17H,4-10,12,21H2,1H3,(H,22,27)(H,23,26)/t13-,17-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

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 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


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 US10155002 (2018)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2KS6TM3
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378448
PNG
(N-((1R,3r,5S)-8-(((1-(3-hydroxypropyl)piperidin-4-...)
Show SMILES OCCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2ccc3NC(=O)Cc3c2)CC1
Show InChI InChI=1S/C25H36N4O5S/c30-11-1-8-28-9-6-17(7-10-28)16-35(33,34)29-21-3-4-22(29)15-20(14-21)26-25(32)18-2-5-23-19(12-18)13-24(31)27-23/h2,5,12,17,20-22,30H,1,3-4,6-11,13-16H2,(H,26,32)(H,27,31)/t20-,21+,22-
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n/an/a 0.950n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378449
PNG
(N-((2S,4S)-1-((4-aminopiperidin-1-yl)sulfonyl)-2-m...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)N1CCC(N)CC1)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C20H28ClN5O4S/c1-12-8-15(4-7-26(12)31(29,30)25-5-2-14(22)3-6-25)23-20(28)16-9-13-10-19(27)24-18(13)11-17(16)21/h9,11-12,14-15H,2-8,10,22H2,1H3,(H,23,28)(H,24,27)/t12-,15-/m0/s1
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n/an/a 0.980n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378445
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES NC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C21H29N5O4S/c22-15-5-7-25(8-6-15)31(29,30)26-17-2-3-18(26)12-16(11-17)23-21(28)13-1-4-19-14(9-13)10-20(27)24-19/h1,4,9,15-18H,2-3,5-8,10-12,22H2,(H,23,28)(H,24,27)/t16-,17+,18-
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n/an/a 1n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged ...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28208
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxy-1H-...)
Show SMILES COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C21H18ClN3O3S/c1-12(14-5-3-4-6-15(14)22)28-18-10-19(29-20(18)21(23)26)25-11-24-16-8-7-13(27-2)9-17(16)25/h3-12H,1-2H3,(H2,23,26)/t12-/m1/s1
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n/an/a 1n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
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
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
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50256469
PNG
((S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethyl...)
Show SMILES CN(C)C[C@H](O)COc1cccc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c1
Show InChI InChI=1S/C35H31F2N7O3/c1-43(2)20-25(45)21-47-26-11-6-10-24(19-26)39-35-38-16-15-29(40-35)33-31(41-30-14-3-4-17-44(30)33)22-8-5-9-23(18-22)34(46)42-32-27(36)12-7-13-28(32)37/h3-19,25,45H,20-21H2,1-2H3,(H,42,46)(H,38,39,40)/t25-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50256467
PNG
(CHEMBL448668 | N-(2,6-difluorophenyl)-3-(3-(2-(3-(...)
Show SMILES CN(C)CCOc1cccc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c1
Show InChI InChI=1S/C34H29F2N7O2/c1-42(2)18-19-45-25-11-6-10-24(21-25)38-34-37-16-15-28(39-34)32-30(40-29-14-3-4-17-43(29)32)22-8-5-9-23(20-22)33(44)41-31-26(35)12-7-13-27(31)36/h3-17,20-21H,18-19H2,1-2H3,(H,41,44)(H,37,38,39)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28210
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(2S)-2,3-d...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC[C@@H](O)CO)cc12)c1ccccc1Cl
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(16-4-2-3-5-17(16)24)32-20-9-21(33-22(20)23(25)30)27-12-26-18-7-6-15(8-19(18)27)31-11-14(29)10-28/h2-9,12-14,28-29H,10-11H2,1H3,(H2,25,30)/t13-,14+/m1/s1
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n/an/a 1n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378444
PNG
(N-((1R,3r,5S)-8-(((1-methylpiperidin-4-yl)methyl)s...)
Show SMILES CN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2ccc3NC(=O)Cc3c2)CC1
Show InChI InChI=1S/C23H32N4O4S/c1-26-8-6-15(7-9-26)14-32(30,31)27-19-3-4-20(27)13-18(12-19)24-23(29)16-2-5-21-17(10-16)11-22(28)25-21/h2,5,10,15,18-20H,3-4,6-9,11-14H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20-
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n/an/a 1n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged ...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378446
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES NC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C21H28ClN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14-,15+,16-
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n/an/a 1n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged ...


ACS Med Chem Lett 7: 134-8 (2016)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))
BDBM378450
PNG
(N-((1R,3R,5S)-8-(((1r,4R)-4-aminocyclohexyl)sulfon...)
Show SMILES N[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-11-20-12(8-21(28)26-20)7-18(19)22(29)25-14-9-15-3-4-16(10-14)27(15)32(30,31)17-5-1-13(24)2-6-17/h7,11,13-17H,1-6,8-10,24H2,(H,25,29)(H,26,28)/t13-,14-,15+,16-,17-
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n/an/a 1.10n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use....


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (A687V)


(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 1.10n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JQP
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


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 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))
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378746
PNG
(N-(1-((1-(4-chlorobenzyl)-1H-pyrazol-4-yl)methyl)a...)
Show SMILES Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cc(cnn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C22H23ClN6O/c23-19-5-1-15(2-6-19)11-29-12-16(8-25-29)10-28-13-20(14-28)26-22(30)21-7-18(9-24-27-21)17-3-4-17/h1-2,5-9,12,17,20H,3-4,10-11,13-14H2,(H,26,30)
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n/an/a 1.20n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The assays were all performed in a buffer consisting of 20 mM Bicine (pH=7.6), 1 mM TCEP, 0.005% Bovine Skin Gelatin, and 0.002% Tween20, prepared on...


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (A677G)


(Homo sapiens (Human))
BDBM190201
PNG
(EPZ008336 | US9175331, 31)
Show SMILES CCN([C@@H]1CC[C@@H](CC1)N(C)C)c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1CC
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n/an/a 1.30n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JQP
More data for this
Ligand-Target Pair
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