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USPatent US10179773

Compile data set for download or QSAR
Found 10 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))		BDBM321293
PNG
(5-cyclopropyl-N-((2R)-2-methyl-1- (vinylsulfonyl)p...)
Show SMILES C[C@@H]1CC(CCN1S(=O)(=O)C=C)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C15H21N3O4S/c1-3-23(20,21)18-7-6-12(8-10(18)2)16-15(19)13-9-14(22-17-13)11-4-5-11/h3,9-12H,1,4-8H2,2H3,(H,16,19)/t10-,12?/m1/s1
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UniChem
US Patent
n/an/a 3.68E+3n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321292
PNG
(5-cyclopropyl-N-((2S)-2-methyl-1- (vinylsulfonyl)p...)
Show SMILES C[C@H]1CC(CCN1S(=O)(=O)C=C)NC(=O)c1cc(on1)C1CC1 |r|
Show InChI InChI=1S/C15H21N3O4S/c1-3-23(20,21)18-7-6-12(8-10(18)2)16-15(19)13-9-14(22-17-13)11-4-5-11/h3,9-12H,1,4-8H2,2H3,(H,16,19)/t10-,12?/m0/s1
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UniChem
US Patent
n/an/a 5.28E+3n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321287
PNG
(5-cyclopropyl-N-(1- (vinylsulfonyl)azetidin-3-yl) ...)
Show SMILES C=CS(=O)(=O)N1CC(C1)NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C12H15N3O4S/c1-2-20(17,18)15-6-9(7-15)13-12(16)10-5-11(19-14-10)8-3-4-8/h2,5,8-9H,1,3-4,6-7H2,(H,13,16)
PDB

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US Patent
n/an/a>1.00E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321294
PNG
(5-cyclopropyl-N-((1s,4s)-4- (vinylsulfonamido)cycl...)
Show SMILES C=CS(=O)(=O)N[C@@H]1CC[C@@H](CC1)NC(=O)c1cc(on1)C1CC1 |r,wD:9.12,6.5,(-8.62,1.5,;-7.29,.73,;-5.96,1.5,;-6.73,2.83,;-5.19,.16,;-4.62,2.27,;-3.29,1.5,;-1.95,2.27,;-.62,1.5,;-.62,-.04,;-1.95,-.81,;-3.29,-.04,;.71,-.81,;2.05,-.04,;2.05,1.5,;3.38,-.81,;4.84,-.34,;5.75,-1.58,;4.84,-2.83,;3.38,-2.35,;7.29,-1.58,;8.62,-.81,;8.62,-2.35,)|
Show InChI InChI=1S/C15H21N3O4S/c1-2-23(20,21)18-12-7-5-11(6-8-12)16-15(19)13-9-14(22-17-13)10-3-4-10/h2,9-12,18H,1,3-8H2,(H,16,19)/t11-,12+
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US Patent
n/an/a>1.00E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321288
PNG
(5-cyclopropyl-N-((1r,4r)-4- (vinylsulfonamido)cycl...)
Show SMILES C=CS(=O)(=O)N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:6.5,wD:9.12,(-8.62,1.5,;-7.29,.73,;-5.96,1.5,;-6.73,2.83,;-5.19,.16,;-4.62,2.27,;-3.29,1.5,;-1.95,2.27,;-.62,1.5,;-.62,-.04,;-1.95,-.81,;-3.29,-.04,;.71,-.81,;2.05,-.04,;2.05,1.5,;3.38,-.81,;4.84,-.34,;5.75,-1.58,;4.84,-2.83,;3.38,-2.35,;7.29,-1.58,;8.62,-.81,;8.62,-2.35,)|
Show InChI InChI=1S/C15H21N3O4S/c1-2-23(20,21)18-12-7-5-11(6-8-12)16-15(19)13-9-14(22-17-13)10-3-4-10/h2,9-12,18H,1,3-8H2,(H,16,19)/t11-,12-
PDB

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UniChem
US Patent
n/an/a 3.10E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321295
PNG
(5-cyclopropyl-N-(1- (vinylsulfonyl)piperidin-4-yl)...)
Show SMILES C=CS(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C14H19N3O4S/c1-2-22(19,20)17-7-5-11(6-8-17)15-14(18)12-9-13(21-16-12)10-3-4-10/h2,9-11H,1,3-8H2,(H,15,18)
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US Patent
n/an/a 3.17E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321290
PNG
(N-(1-(2-chloroacetyl)piperidin-4-yl)-5- cyclopropy...)
Show SMILES ClCC(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C14H18ClN3O3/c15-8-13(19)18-5-3-10(4-6-18)16-14(20)11-7-12(21-17-11)9-1-2-9/h7,9-10H,1-6,8H2,(H,16,20)
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UniChem
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US Patent
n/an/a 3.35E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321296
PNG
(5-cyclopropyl-N-(1- (vinylsulfonyl)pyrrolidin-3-yl...)
Show SMILES C=CS(=O)(=O)N1CCC(C1)NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C13H17N3O4S/c1-2-21(18,19)16-6-5-10(8-16)14-13(17)11-7-12(20-15-11)9-3-4-9/h2,7,9-10H,1,3-6,8H2,(H,14,17)
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US Patent
n/an/a>5.00E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321289
PNG
(N-((1r,4r)-4-acrylamidocyclohexyl)-5- cyclopropyli...)
Show SMILES C=CC(=O)N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:5.4,wD:8.11,(8.62,-1.78,;7.29,-2.55,;5.96,-1.78,;5.96,-.24,;4.62,-2.55,;3.29,-1.78,;1.95,-2.55,;.62,-1.78,;.62,-.24,;1.95,.53,;3.29,-.24,;-.71,.53,;-2.05,-.24,;-2.05,-1.78,;-3.38,.53,;-4.84,.06,;-5.75,1.3,;-4.84,2.55,;-3.38,2.07,;-7.29,1.3,;-8.62,.53,;-8.62,2.07,)|
Show InChI InChI=1S/C16H21N3O3/c1-2-15(20)17-11-5-7-12(8-6-11)18-16(21)13-9-14(22-19-13)10-3-4-10/h2,9-12H,1,3-8H2,(H,17,20)(H,18,21)/t11-,12-
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US Patent
n/an/a 7.41E+4n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM321291
PNG
(N-(1-acryloylpiperidin-4-yl)-5- cyclopropylisoxazo...)
Show SMILES C=CC(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
Show InChI InChI=1S/C15H19N3O3/c1-2-14(19)18-7-5-11(6-8-18)16-15(20)12-9-13(21-17-12)10-3-4-10/h2,9-11H,1,3-8H2,(H,16,20)
PDB

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US Patent
n/an/a>1.00E+5n/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 US10179773 (2019)


BindingDB Entry DOI: 10.7270/Q2DB83ZM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%