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Patent code US10577363

Compile Data Set for Download or QSAR

Found 985 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
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433063
PNG
(5-cyclopropyl-N-((1R,3R,5S)-8-(((1S,4S)- 4-((2- hy...)
Show SMILES OCCN[C@H]1CC[C@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:4.3,7.10,17.18,14.14,wD:19.23,TLB:10:13:16.15:20.19.18,(-11.51,-2.65,;-10.74,-1.32,;-9.2,-1.32,;-8.43,.02,;-6.89,.02,;-6.12,1.35,;-4.58,1.35,;-3.81,.02,;-4.58,-1.32,;-6.12,-1.32,;-2.27,.02,;-2.27,1.56,;-2.27,-1.52,;-.65,.02,;.24,-1.75,;-.96,-.79,;-.96,.75,;.24,1.71,;1.74,1.37,;2.41,-.02,;1.74,-1.41,;3.95,-.02,;4.72,1.32,;3.95,2.65,;6.26,1.32,;7.17,.07,;8.63,.55,;8.63,2.09,;7.17,2.56,;9.97,-.22,;10.74,-1.56,;11.51,-.22,)|
Show InChI InChI=1S/C22H34N4O5S/c27-10-9-23-15-3-7-19(8-4-15)32(29,30)26-17-5-6-18(26)12-16(11-17)24-22(28)20-13-21(31-25-20)14-1-2-14/h13-19,23,27H,1-12H2,(H,24,28)/t15-,16-,17+,18-,19+
PDB

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UniChem
US Patent
n/an/a 0.400n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432825
PNG
(5-cyclopropyl-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)c2cc(on2)C2CC2)CC1 |r,TLB:12:15:22.21.20:18.17|
Show InChI InChI=1S/C24H35F3N4O4S/c25-24(26,27)8-1-9-30-10-6-16(7-11-30)15-36(33,34)31-19-4-5-20(31)13-18(12-19)28-23(32)21-14-22(35-29-21)17-2-3-17/h14,16-20H,1-13,15H2,(H,28,32)/t18-,19+,20-
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UniChem
US Patent
n/an/a 0.600n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433064
PNG
(5-cyclopropyl-N-((1R,3R,5S)-8-(((1R,4R)- 4-((2- hy...)
Show SMILES OCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:4.3,17.18,14.14,wD:7.10,19.23,TLB:10:13:16.15:20.19.18,(-11.51,-2.65,;-10.74,-1.32,;-9.2,-1.32,;-8.43,.02,;-6.89,.02,;-6.12,1.35,;-4.58,1.35,;-3.81,.02,;-4.58,-1.32,;-6.12,-1.32,;-2.27,.02,;-2.27,1.56,;-2.27,-1.52,;-.62,.02,;.24,-1.75,;-.96,-.79,;-.96,.75,;.24,1.71,;1.74,1.37,;2.41,-.02,;1.74,-1.41,;3.95,-.02,;4.72,1.32,;3.95,2.65,;6.26,1.32,;7.17,.07,;8.63,.55,;8.63,2.09,;7.17,2.56,;9.97,-.22,;10.74,-1.56,;11.51,-.22,)|
Show InChI InChI=1S/C22H34N4O5S/c27-10-9-23-15-3-7-19(8-4-15)32(29,30)26-17-5-6-18(26)12-16(11-17)24-22(28)20-13-21(31-25-20)14-1-2-14/h13-19,23,27H,1-12H2,(H,24,28)/t15-,16-,17+,18-,19-
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US Patent
n/an/a 0.710n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433065
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-((7- phenethyl-2,7-d...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CC2(C1)CCN(CCc1ccccc1)CC2)c1cc(on1)C1CC1 |r,TLB:11:10:7.6:4.3.9|
Show InChI InChI=1S/C29H39N5O4S/c35-28(26-18-27(38-31-26)22-6-7-22)30-23-16-24-8-9-25(17-23)34(24)39(36,37)33-19-29(20-33)11-14-32(15-12-29)13-10-21-4-2-1-3-5-21/h1-5,18,22-25H,6-17,19-20H2,(H,30,35)/t23-,24+,25-
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UniChem
US Patent
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 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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432822
PNG
(N-((1R,3r,5S)-8-((4- aminocyclohexyl)sulfonyl)-8- ...)
Show SMILES NC1CCC(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:16.20,wD:11.11,14.15,THB:7:10:16.17.15:12.13,(9.34,-1.2,;8.01,-.43,;6.67,-1.2,;5.34,-.43,;5.34,1.11,;6.67,1.88,;8.01,1.11,;4.01,1.88,;3.24,3.21,;4.78,3.21,;2.67,1.11,;2.67,-.43,;1.13,-.43,;.57,.55,;1.34,1.88,;.01,1.11,;.01,-.43,;1.34,-1.2,;-1.33,-1.2,;-2.66,-.43,;-2.66,1.11,;-4,-1.2,;-5.46,-.72,;-6.37,-1.97,;-5.46,-3.21,;-4,-2.74,;-7.85,-1.57,;-8.94,-.48,;-9.34,-1.97,)|
Show InChI InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13?,14-,15+,16-,17?
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US Patent
n/an/a 0.800n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432826
PNG
(N-((2S,4S)-1-((4-aminopiperidin-1- yl)sulfonyl)-2-...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)N1CCC(N)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C18H29N5O4S/c1-12-10-15(20-18(24)16-11-17(27-21-16)13-2-3-13)6-9-23(12)28(25,26)22-7-4-14(19)5-8-22/h11-15H,2-10,19H2,1H3,(H,20,24)/t12-,15-/m0/s1
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US Patent
n/an/a 0.800n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433066
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1- methylpiperidi...)
Show SMILES CN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:6:9:12.11:16.15.14|
Show InChI InChI=1S/C21H32N4O4S/c1-24-8-6-14(7-9-24)13-30(27,28)25-17-4-5-18(25)11-16(10-17)22-21(26)19-12-20(29-23-19)15-2-3-15/h12,14-18H,2-11,13H2,1H3,(H,22,26)/t16-,17+,18-
PDB

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US Patent
n/an/a 0.880n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432829
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)c1cc(on1)C1CC1 |r,TLB:7:10:17.16.15:13.12|
Show InChI InChI=1S/C19H29N5O4S/c20-13-5-7-23(8-6-13)29(26,27)24-15-3-4-16(24)10-14(9-15)21-19(25)17-11-18(28-22-17)12-1-2-12/h11-16H,1-10,20H2,(H,21,25)/t14-,15+,16-
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US Patent
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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432828
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1-(2- hydroxyethy...)
Show SMILES OCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:8:11:18.17.16:14.13|
Show InChI InChI=1S/C22H34N4O5S/c27-10-9-25-7-5-15(6-8-25)14-32(29,30)26-18-3-4-19(26)12-17(11-18)23-22(28)20-13-21(31-24-20)16-1-2-16/h13,15-19,27H,1-12,14H2,(H,23,28)/t17-,18+,19-
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US Patent
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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432827
PNG
(5-cyclopropyl-N-((2S,4S)-2-methyl-1- (((1-phenethy...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)CC1CCN(CCc2ccccc2)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C27H38N4O4S/c1-20-17-24(28-27(32)25-18-26(35-29-25)23-7-8-23)12-16-31(20)36(33,34)19-22-10-14-30(15-11-22)13-9-21-5-3-2-4-6-21/h2-6,18,20,22-24H,7-17,19H2,1H3,(H,28,32)/t20-,24-/m0/s1
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US Patent
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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433067
PNG
(5-cyclopropyl-N-((1R,3R,5S)-8-(((1s,4S)- 4-(dimeth...)
Show SMILES CN(C)[C@H]1CC[C@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:6.9,16.17,13.13,3.2,wD:18.22,TLB:9:12:15.14:19.18.17,(-10.35,-1.77,;-9.58,-.43,;-10.35,.9,;-8.04,-.43,;-7.27,.9,;-5.73,.9,;-4.96,-.43,;-5.73,-1.77,;-7.27,-1.77,;-3.42,-.43,;-3.42,1.11,;-3.42,-1.97,;-1.77,-.43,;-.91,-2.2,;-2.12,-1.24,;-2.12,.3,;-.91,1.26,;.59,.92,;1.26,-.47,;.59,-1.86,;2.8,-.47,;3.57,.87,;2.8,2.2,;5.11,.87,;6.01,-.38,;7.48,.1,;7.48,1.64,;6.01,2.11,;8.81,-.67,;9.58,-2.01,;10.35,-.67,)|
Show InChI InChI=1S/C22H34N4O4S/c1-25(2)16-7-9-19(10-8-16)31(28,29)26-17-5-6-18(26)12-15(11-17)23-22(27)20-13-21(30-24-20)14-3-4-14/h13-19H,3-12H2,1-2H3,(H,23,27)/t15-,16-,17+,18-,19+
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US Patent
n/an/a 0.940n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433068
PNG
(N-((2S,4S)-1-((((1S,3S)-3- aminocyclopentyl)methyl...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)C[C@H]1CC[C@H](N)C1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C19H30N4O4S/c1-12-8-16(21-19(24)17-10-18(27-22-17)14-3-4-14)6-7-23(12)28(25,26)11-13-2-5-15(20)9-13/h10,12-16H,2-9,11,20H2,1H3,(H,21,24)/t12-,13-,15-,16-/m0/s1
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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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432823
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8- ((piperidin-4-ylmet...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1)c1cc(on1)C1CC1 |r,THB:11:10:3.4.9:6.7|
Show InChI InChI=1S/C20H30N4O4S/c25-20(18-11-19(28-23-18)14-1-2-14)22-15-9-16-3-4-17(10-15)24(16)29(26,27)12-13-5-7-21-8-6-13/h11,13-17,21H,1-10,12H2,(H,22,25)/t15-,16+,17-
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US Patent
n/an/a 1n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432830
PNG
(5-cyclopropyl-N-((2S,4S)-2-methyl-1- (((1-methylpi...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)CC1CCN(C)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C20H32N4O4S/c1-14-11-17(21-20(25)18-12-19(28-22-18)16-3-4-16)7-10-24(14)29(26,27)13-15-5-8-23(2)9-6-15/h12,14-17H,3-11,13H2,1-2H3,(H,21,25)/t14-,17-/m0/s1
PDB

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US Patent
n/an/a 1n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433069
PNG
(N-((2S,4S)-1-(((1r,4S)-4- aminocyclohexyl)sulfonyl...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)[C@H]1CC[C@H](N)CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:3.18,1.0,10.10,wD:13.14,(3.96,-2.07,;2.62,-1.3,;1.29,-2.07,;-.05,-1.3,;-.05,.24,;1.29,1.01,;2.62,.24,;3.96,1.01,;3.19,2.34,;4.73,-.33,;5.29,1.78,;5.29,3.32,;6.62,4.09,;7.96,3.32,;9.29,4.09,;7.96,1.78,;6.62,1.01,;-1.38,-2.07,;-2.71,-1.3,;-2.71,.24,;-4.05,-2.07,;-5.51,-1.6,;-6.42,-2.84,;-5.51,-4.09,;-4.05,-3.61,;-7.96,-2.84,;-9.29,-2.07,;-9.29,-3.61,)|
Show InChI InChI=1S/C19H30N4O4S/c1-12-10-15(21-19(24)17-11-18(27-22-17)13-2-3-13)8-9-23(12)28(25,26)16-6-4-14(20)5-7-16/h11-16H,2-10,20H2,1H3,(H,21,24)/t12-,14-,15-,16-/m0/s1
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UniChem
US Patent
n/an/a 1.03n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433070
PNG
(N-((2S,4S)-1-((4-amino-4-methylpiperidin- l-yl)sul...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)N1CCC(C)(N)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C19H31N5O4S/c1-13-11-15(21-18(25)16-12-17(28-22-16)14-3-4-14)5-8-24(13)29(26,27)23-9-6-19(2,20)7-10-23/h12-15H,3-11,20H2,1-2H3,(H,21,25)/t13-,15-/m0/s1
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n/an/a 1.04n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433071
PNG
(5-cyclopropyl-N-((2R,4R)-2-ethyl-1-(((1- methylpip...)
Show SMILES CC[C@@H]1C[C@@H](CCN1S(=O)(=O)CC1CCN(C)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C21H34N4O4S/c1-3-18-12-17(22-21(26)19-13-20(29-23-19)16-4-5-16)8-11-25(18)30(27,28)14-15-6-9-24(2)10-7-15/h13,15-18H,3-12,14H2,1-2H3,(H,22,26)/t17-,18-/m1/s1
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n/an/a 1.07n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432831
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1-(3- hydroxyprop...)
Show SMILES OCCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:9:12:19.18.17:15.14|
Show InChI InChI=1S/C23H36N4O5S/c28-11-1-8-26-9-6-16(7-10-26)15-33(30,31)27-19-4-5-20(27)13-18(12-19)24-23(29)21-14-22(32-25-21)17-2-3-17/h14,16-20,28H,1-13,15H2,(H,24,29)/t18-,19+,20-
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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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433072
PNG
(N-((1R,3R,5S)-8-(((1r,4R)-4- (benzylamino)cyclohex...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)[C@H]1CC[C@@H](CC1)NCc1ccccc1)c1cc(on1)C1CC1 |r,wU:14.15,8.10,5.11,wD:17.22,3.2,TLB:11:10:7.6:4.3.9,(5.11,2.65,;5.88,1.32,;5.11,-.02,;3.57,-.02,;2.9,-1.41,;1.4,-1.75,;.19,-.79,;.19,.75,;1.4,1.71,;2.9,1.37,;.54,.02,;-1.11,.02,;-1.11,1.56,;-1.11,-1.52,;-2.65,.02,;-3.42,-1.32,;-4.96,-1.32,;-5.73,.02,;-4.96,1.35,;-3.42,1.35,;-7.27,.02,;-8.04,-1.32,;-9.58,-1.32,;-10.35,.02,;-11.89,.02,;-12.66,-1.32,;-11.89,-2.65,;-10.35,-2.65,;7.42,1.32,;8.32,.07,;9.79,.55,;9.79,2.09,;8.32,2.56,;11.12,-.22,;11.89,-1.56,;12.66,-.22,)|
Show InChI InChI=1S/C27H36N4O4S/c32-27(25-16-26(35-30-25)19-6-7-19)29-21-14-22-10-11-23(15-21)31(22)36(33,34)24-12-8-20(9-13-24)28-17-18-4-2-1-3-5-18/h1-5,16,19-24,28H,6-15,17H2,(H,29,32)/t20-,21-,22+,23-,24-
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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 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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433073
PNG
(5-cyclopropyl-N-((2R,4R)-1-(((1- methylpiperidin-4...)
Show SMILES CCC[C@@H]1C[C@@H](CCN1S(=O)(=O)CC1CCN(C)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C22H36N4O4S/c1-3-4-19-13-18(23-22(27)20-14-21(30-24-20)17-5-6-17)9-12-26(19)31(28,29)15-16-7-10-25(2)11-8-16/h14,16-19H,3-13,15H2,1-2H3,(H,23,27)/t18-,19-/m1/s1
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n/an/a 1.14n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433074
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1-(4- fluorobenzy...)
Show SMILES Fc1ccc(CN2CCC(CS(=O)(=O)N3[C@H]4CC[C@@H]3C[C@@H](C4)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,TLB:11:14:17.16:21.20.19|
Show InChI InChI=1S/C27H35FN4O4S/c28-21-5-1-18(2-6-21)16-31-11-9-19(10-12-31)17-37(34,35)32-23-7-8-24(32)14-22(13-23)29-27(33)25-15-26(36-30-25)20-3-4-20/h1-2,5-6,15,19-20,22-24H,3-4,7-14,16-17H2,(H,29,33)/t22-,23+,24-
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n/an/a 1.18n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432833
PNG
(N-((1R,3r,5S)-8-(((1-benzylpiperidin-4- yl)methyl)...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCN(Cc2ccccc2)CC1)c1cc(on1)C1CC1 |r,TLB:11:10:4.3.9:7.6|
Show InChI InChI=1S/C27H36N4O4S/c32-27(25-16-26(35-29-25)21-6-7-21)28-22-14-23-8-9-24(15-22)31(23)36(33,34)18-20-10-12-30(13-11-20)17-19-4-2-1-3-5-19/h1-5,16,20-24H,6-15,17-18H2,(H,28,32)/t22-,23+,24-
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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 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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432832
PNG
(5-cyclopropyl-N-((2S,4S)-2-methyl-1-((4- (methylam...)
Show SMILES CNC1CCN(CC1)S(=O)(=O)N1CC[C@@H](C[C@@H]1C)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C19H31N5O4S/c1-13-11-16(21-19(25)17-12-18(28-22-17)14-3-4-14)7-10-24(13)29(26,27)23-8-5-15(20-2)6-9-23/h12-16,20H,3-11H2,1-2H3,(H,21,25)/t13-,16-/m0/s1
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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 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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433075
PNG
(5-ethyl-N-((1R,3r,5S)-8-(((1-(4,4,4- trifluorobuty...)
Show SMILES CCc1cc(no1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCN(CCCC(F)(F)F)CC1 |r,TLB:18:17:14.13:11.10.16|
Show InChI InChI=1S/C23H35F3N4O4S/c1-2-20-14-21(28-34-20)22(31)27-17-12-18-4-5-19(13-17)30(18)35(32,33)15-16-6-10-29(11-7-16)9-3-8-23(24,25)26/h14,16-19H,2-13,15H2,1H3,(H,27,31)/t17-,18+,19-
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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 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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433076
PNG
(5-cyclopropyl-N-((2S,4S)-1-((4-((2- hydroxyethyl)(...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)N1CCC(CC1)N(C)CCO)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C21H35N5O5S/c1-15-13-17(22-21(28)19-14-20(31-23-19)16-3-4-16)5-10-26(15)32(29,30)25-8-6-18(7-9-25)24(2)11-12-27/h14-18,27H,3-13H2,1-2H3,(H,22,28)/t15-,17-/m0/s1
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n/an/a 1.21n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433077
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1- propylpiperidi...)
Show SMILES CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C23H36N4O4S/c1-2-9-26-10-7-16(8-11-26)15-32(29,30)27-19-5-6-20(27)13-18(12-19)24-23(28)21-14-22(31-25-21)17-3-4-17/h14,16-20H,2-13,15H2,1H3,(H,24,28)/t18-,19+,20-
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n/an/a 1.22n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433078
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-((7-methyl- 2,7-diaz...)
Show SMILES CN1CCC2(CN(C2)S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C22H33N5O4S/c1-25-8-6-22(7-9-25)13-26(14-22)32(29,30)27-17-4-5-18(27)11-16(10-17)23-21(28)19-12-20(31-24-19)15-2-3-15/h12,15-18H,2-11,13-14H2,1H3,(H,23,28)/t16-,17+,18-
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n/an/a 1.23n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433079
PNG
(N-((2S,4S)-1-((3- (aminomethyl)cyclopentyl)sulfony...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)C1CCC(CN)C1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C19H30N4O4S/c1-12-8-15(21-19(24)17-10-18(27-22-17)14-3-4-14)6-7-23(12)28(25,26)16-5-2-13(9-16)11-20/h10,12-16H,2-9,11,20H2,1H3,(H,21,24)/t12-,13?,15-,16?/m0/s1
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n/an/a 1.24n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433080
PNG
(N-((2S,4S)-1-((((1R,3R)-3- aminocyclopentyl)methyl...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)C[C@@H]1CC[C@@H](N)C1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C19H30N4O4S/c1-12-8-16(21-19(24)17-10-18(27-22-17)14-3-4-14)6-7-23(12)28(25,26)11-13-2-5-15(20)9-13/h10,12-16H,2-9,11,20H2,1H3,(H,21,24)/t12-,13+,15+,16-/m0/s1
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n/an/a 1.29n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432834
PNG
(5-cyclopropyl-N-((2R,4R)-2-methyl-1- (((1-phenethy...)
Show SMILES C[C@@H]1C[C@@H](CCN1S(=O)(=O)CC1CCN(CCc2ccccc2)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C27H38N4O4S/c1-20-17-24(28-27(32)25-18-26(35-29-25)23-7-8-23)12-16-31(20)36(33,34)19-22-10-14-30(15-11-22)13-9-21-5-3-2-4-6-21/h2-6,18,20,22-24H,7-17,19H2,1H3,(H,28,32)/t20-,24-/m1/s1
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n/an/a 1.30n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432836
PNG
(N-((1R,3R,5S)-8-(((1r,4R)-4- aminocyclohexyl)sulfo...)
Show SMILES N[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:14.15,11.11,1.0,wD:4.7,16.20,TLB:7:10:17.16.15:13.12,(-9.8,-.46,;-8.26,-.46,;-7.49,.87,;-5.95,.87,;-5.18,-.46,;-5.95,-1.8,;-7.49,-1.8,;-3.64,-.46,;-3.64,1.08,;-3.64,-2,;-2.1,-.46,;-1.46,-2.2,;-2.67,-1.24,;-2.67,.3,;-1.46,1.26,;.04,.92,;.71,-.47,;.04,-1.86,;2.25,-.47,;3.02,.86,;2.25,2.2,;4.56,.86,;5.47,-.38,;6.93,.09,;6.93,1.63,;5.47,2.11,;8.26,-.68,;9.03,-2.01,;9.8,-.68,)|
Show InChI InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17-
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US Patent
n/an/a 1.30n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432837
PNG
(N-((1R,3R,5S)-8-(((1s,4S)-4- aminocyclohexyl)sulfo...)
Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:4.7,14.15,11.11,1.0,wD:16.20,TLB:7:10:17.16.15:13.12,(-9.8,-.46,;-8.26,-.46,;-7.49,.87,;-5.95,.87,;-5.18,-.46,;-5.95,-1.8,;-7.49,-1.8,;-3.64,-.46,;-3.64,1.08,;-3.64,-2,;-2.1,-.46,;-1.46,-2.2,;-2.67,-1.24,;-2.67,.3,;-1.46,1.26,;.04,.92,;.71,-.47,;.04,-1.86,;2.25,-.47,;3.02,.86,;2.25,2.2,;4.56,.86,;5.47,-.38,;6.93,.09,;6.93,1.63,;5.47,2.11,;8.26,-.68,;9.03,-2.01,;9.8,-.68,)|
Show InChI InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17+
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n/an/a 1.30n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432835
PNG
(5-cyclopropyl-N-((2S,4S)-1-(((1-(2- hydroxyethyl)p...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)CC1CCN(CCO)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C21H34N4O5S/c1-15-12-18(22-21(27)19-13-20(30-23-19)17-2-3-17)6-9-25(15)31(28,29)14-16-4-7-24(8-5-16)10-11-26/h13,15-18,26H,2-12,14H2,1H3,(H,22,27)/t15-,18-/m0/s1
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n/an/a 1.30n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433081
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1- ethylpiperidin...)
Show SMILES CCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:7:10:13.12:17.16.15|
Show InChI InChI=1S/C22H34N4O4S/c1-2-25-9-7-15(8-10-25)14-31(28,29)26-18-5-6-19(26)12-17(11-18)23-22(27)20-13-21(30-24-20)16-3-4-16/h13,15-19H,2-12,14H2,1H3,(H,23,27)/t17-,18+,19-
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n/an/a 1.36n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433082
PNG
(5-cyclopropyl-N-((1R,3R,5S)-8-(((1r,4R)- 4-(methyl...)
Show SMILES CN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,wU:15.16,12.12,2.1,wD:17.21,5.8,TLB:8:11:14.13:18.17.16,(-10.3,-1.66,;-9.53,-.32,;-7.99,-.32,;-7.22,1.01,;-5.68,1.01,;-4.91,-.32,;-5.68,-1.66,;-7.22,-1.66,;-3.37,-.32,;-3.37,1.22,;-3.37,-1.86,;-1.83,-.32,;-.97,-2.2,;-2.17,-1.24,;-2.17,.3,;-.97,1.26,;.53,.92,;1.2,-.47,;.53,-1.86,;2.74,-.47,;3.51,.87,;2.74,2.2,;5.05,.87,;5.96,-.38,;7.42,.1,;7.42,1.64,;5.96,2.11,;8.76,-.67,;9.53,-2.01,;10.3,-.67,)|
Show InChI InChI=1S/C21H32N4O4S/c1-22-14-4-8-18(9-5-14)30(27,28)25-16-6-7-17(25)11-15(10-16)23-21(26)19-12-20(29-24-19)13-2-3-13/h12-18,22H,2-11H2,1H3,(H,23,26)/t14-,15-,16+,17-,18-
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n/an/a 1.37n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433083
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1- isopropylpiper...)
Show SMILES CC(C)N1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C23H36N4O4S/c1-15(2)26-9-7-16(8-10-26)14-32(29,30)27-19-5-6-20(27)12-18(11-19)24-23(28)21-13-22(31-25-21)17-3-4-17/h13,15-20H,3-12,14H2,1-2H3,(H,24,28)/t18-,19+,20-
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n/an/a 1.38n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432838
PNG
(N-((2S,4S)-1-((4-(2-aminopropan-2- yl)phenyl)sulfo...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)N)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C22H30N4O4S/c1-14-12-17(24-21(27)19-13-20(30-25-19)15-4-5-15)10-11-26(14)31(28,29)18-8-6-16(7-9-18)22(2,3)23/h6-9,13-15,17H,4-5,10-12,23H2,1-3H3,(H,24,27)/t14-,17-/m0/s1
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n/an/a 1.40n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433084
PNG
(5-ethyl-N-((1R,3R,5S)-8-(((1r,4R)-4-((2- hydroxyet...)
Show SMILES CCc1cc(no1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)[C@H]1CC[C@@H](CC1)NCCO |r,wU:15.18,12.19,21.23,wD:10.10,24.30,TLB:18:17:14.13:11.10.16,(11.35,.02,;10.01,-.75,;8.68,.02,;7.22,-.45,;6.31,.79,;7.22,2.04,;8.68,1.56,;4.77,.79,;4,2.13,;4,-.54,;2.46,-.54,;1.79,-1.93,;.29,-2.27,;-.91,-1.31,;-.91,.23,;.29,1.19,;1.79,.85,;-.57,-.4,;-2.11,-.4,;-2.11,1.14,;-2.11,-1.94,;-3.65,-.4,;-4.42,-1.73,;-5.96,-1.73,;-6.73,-.4,;-5.96,.94,;-4.42,.94,;-8.27,-.4,;-9.04,.94,;-10.58,.94,;-11.35,2.27,)|
Show InChI InChI=1S/C21H34N4O5S/c1-2-18-13-20(24-30-18)21(27)23-15-11-16-5-6-17(12-15)25(16)31(28,29)19-7-3-14(4-8-19)22-9-10-26/h13-17,19,22,26H,2-12H2,1H3,(H,23,27)/t14-,15-,16+,17-,19-
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n/an/a 1.42n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433085
PNG
(N-((1R,3R,5S)-8-(((1r,4R)-4- aminocyclohexyl)sulfo...)
Show SMILES CCc1cc(no1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)[C@H]1CC[C@H](N)CC1 |r,wU:15.18,12.19,21.23,wD:10.10,24.27,TLB:18:17:14.13:11.10.16,(9.81,.1,;8.47,-.67,;7.14,.1,;5.68,-.38,;4.77,.87,;5.68,2.11,;7.14,1.64,;3.23,.87,;2.46,2.2,;2.46,-.47,;.92,-.47,;.25,-1.86,;-1.25,-2.2,;-2.45,-1.24,;-2.45,.3,;-1.25,1.26,;.25,.92,;-2.11,-.32,;-3.65,-.32,;-3.65,1.22,;-3.65,-1.86,;-5.19,-.32,;-5.96,-1.66,;-7.5,-1.66,;-8.27,-.32,;-9.81,-.32,;-7.5,1.01,;-5.96,1.01,)|
Show InChI InChI=1S/C19H30N4O4S/c1-2-16-11-18(22-27-16)19(24)21-13-9-14-5-6-15(10-13)23(14)28(25,26)17-7-3-12(20)4-8-17/h11-15,17H,2-10,20H2,1H3,(H,21,24)/t12-,13-,14+,15-,17-
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n/an/a 1.59n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432839
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-(((1-(3- methoxyprop...)
Show SMILES COCCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc(on2)C2CC2)CC1 |r,TLB:10:13:20.19.18:16.15|
Show InChI InChI=1S/C24H38N4O5S/c1-32-12-2-9-27-10-7-17(8-11-27)16-34(30,31)28-20-5-6-21(28)14-19(13-20)25-24(29)22-15-23(33-26-22)18-3-4-18/h15,17-21H,2-14,16H2,1H3,(H,25,29)/t19-,20+,21-
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n/an/a 1.60n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432840
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8- ((piperidin-4-ylmet...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1)c1cc(on1)C1CC1 |r,TLB:11:10:4.3.9:7.6|
Show InChI InChI=1S/C20H30N4O4S/c25-20(18-11-19(28-23-18)14-1-2-14)22-15-9-16-3-4-17(10-15)24(16)29(26,27)12-13-5-7-21-8-6-13/h11,13-17,21H,1-10,12H2,(H,22,25)/t15-,16+,17-
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n/an/a 1.80n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433086
PNG
(N-((3S,4R)-1-(((1r,4S)-4- aminocyclohexyl)sulfonyl...)
Show SMILES C[C@H]1CN(CC[C@H]1NC(=O)c1cc(on1)C1CC1)S(=O)(=O)[C@H]1CC[C@H](N)CC1 |r,wU:21.23,wD:24.27,1.0,6.7,(1.38,1.01,;.05,.24,;-1.29,1.01,;-2.62,.24,;-2.62,-1.3,;-1.29,-2.07,;.05,-1.3,;1.38,-2.07,;2.71,-1.3,;2.71,.24,;4.05,-2.07,;5.51,-1.6,;6.42,-2.84,;5.51,-4.09,;4.05,-3.61,;7.96,-2.84,;9.29,-3.61,;9.29,-2.07,;-3.96,1.01,;-3.19,2.34,;-4.73,-.33,;-5.29,1.78,;-6.62,1.01,;-7.96,1.78,;-7.96,3.32,;-9.29,4.09,;-6.62,4.09,;-5.29,3.32,)|
Show InChI InChI=1S/C19H30N4O4S/c1-12-11-23(28(25,26)15-6-4-14(20)5-7-15)9-8-16(12)21-19(24)17-10-18(27-22-17)13-2-3-13/h10,12-16H,2-9,11,20H2,1H3,(H,21,24)/t12-,14-,15-,16+/m0/s1
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n/an/a 1.81n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433087
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-((4- (phenethylamino...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCCc1ccccc1)c1cc(on1)C1CC1 |r,TLB:11:10:7.6:4.3.9|
Show InChI InChI=1S/C27H37N5O4S/c33-27(25-18-26(36-30-25)20-6-7-20)29-22-16-23-8-9-24(17-22)32(23)37(34,35)31-14-11-21(12-15-31)28-13-10-19-4-2-1-3-5-19/h1-5,18,20-24,28H,6-17H2,(H,29,33)/t22-,23+,24-
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n/an/a 1.82n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433088
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-((4-((2- hydroxyethy...)
Show SMILES OCCNC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,TLB:10:13:16.15:20.19.18|
Show InChI InChI=1S/C21H33N5O5S/c27-10-7-22-15-5-8-25(9-6-15)32(29,30)26-17-3-4-18(26)12-16(11-17)23-21(28)19-13-20(31-24-19)14-1-2-14/h13-18,22,27H,1-12H2,(H,23,28)/t16-,17+,18-
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n/an/a 1.85n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433089
PNG
(N-((2S,4S)-1-((4-aminopiperidin-1- yl)sulfonyl)-2-...)
Show SMILES CCc1cc(no1)C(=O)N[C@H]1CCN([C@@H](C)C1)S(=O)(=O)N1CCC(N)CC1 |r|
Show InChI InChI=1S/C17H29N5O4S/c1-3-15-11-16(20-26-15)17(23)19-14-6-9-22(12(2)10-14)27(24,25)21-7-4-13(18)5-8-21/h11-14H,3-10,18H2,1-2H3,(H,19,23)/t12-,14-/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.85n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433090
PNG
(5-cyclopropyl-N-((1R,3r,5S)-8-((4-((4,4,4- trifluo...)
Show SMILES FC(F)(F)CCCNC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,TLB:14:17:24.23.22:20.19|
Show InChI InChI=1S/C23H34F3N5O4S/c24-23(25,26)8-1-9-27-16-6-10-30(11-7-16)36(33,34)31-18-4-5-19(31)13-17(12-18)28-22(32)20-14-21(35-29-20)15-2-3-15/h14-19,27H,1-13H2,(H,28,32)/t17-,18+,19-
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.87n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433091
PNG
(5-cyclopropyl-N-((2S,4S)-2-methyl-1-((2- ((S)-1-me...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)CC[C@@H]1CCN(C)C1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C20H32N4O4S/c1-14-11-17(21-20(25)18-12-19(28-22-18)16-3-4-16)6-9-24(14)29(26,27)10-7-15-5-8-23(2)13-15/h12,14-17H,3-11,13H2,1-2H3,(H,21,25)/t14-,15-,17-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/a 1.87n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433092
PNG
(N-((1R,3r,5S)-8-((4-amino-4- methylpiperidin-1-yl)...)
Show SMILES CC1(N)CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc(on1)C1CC1 |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C20H31N5O4S/c1-20(21)6-8-24(9-7-20)30(27,28)25-15-4-5-16(25)11-14(10-15)22-19(26)17-12-18(29-23-17)13-2-3-13/h12-16H,2-11,21H2,1H3,(H,22,26)/t14-,15+,16-
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.90n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM433093
PNG
(5-ethyl-N-((1R,3r,5S)-8-(((1- methylpiperidin-4-yl...)
Show SMILES CCc1cc(no1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCN(C)CC1 |r,TLB:18:17:14.13:11.10.16|
Show InChI InChI=1S/C20H32N4O4S/c1-3-18-12-19(22-28-18)20(25)21-15-10-16-4-5-17(11-15)24(16)29(26,27)13-14-6-8-23(2)9-7-14/h12,14-17H,3-11,13H2,1-2H3,(H,21,25)/t15-,16+,17-
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.90n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM432841
PNG
(N-((2S,4S)-1-(((1-benzylpiperidin-4- yl)methyl)sul...)
Show SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)CC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C26H36N4O4S/c1-19-15-23(27-26(31)24-16-25(34-28-24)22-7-8-22)11-14-30(19)35(32,33)18-21-9-12-29(13-10-21)17-20-5-3-2-4-6-20/h2-6,16,19,21-23H,7-15,17-18H2,1H3,(H,27,31)/t19-,23-/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.90n/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 US10577363 (2020)


BindingDB Entry DOI: 10.7270/Q2BZ68G7
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%