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Compile Data Set for Download or QSAR

Found 2684 hits with Last Name = 'foley' and Initial = 'a'   
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 EZH2


(Homo sapiens (Human))		BDBM50586159
PNG
(CHEMBL5087917)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCNc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.78,;2.93,-1.29,;4.02,-.2,;5.51,-.6,;6.6,.49,;8.09,.09,;6.2,1.98,;4.71,2.37,;4.31,3.86,;3.62,1.29,;2.14,1.68,;1.05,.6,;1.72,-.78,;1.05,-2.15,;-.45,-2.51,;-1.65,-1.55,;-2.98,-2.32,;-2.98,-3.86,;-4.32,-1.56,;-4.32,-.01,;-5.65,.76,;-7.06,.13,;-7.45,-1.36,;-8.09,1.27,;-7.32,2.61,;-5.81,2.29,;-4.72,3.38,;-2.98,.75,;-2.98,2.29,;-1.65,-.01,;-.46,.94,;-.85,2.42,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem
Article
PubMed
n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
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

UniProtKB/SwissProt

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PC sid
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))		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 |r,wU:1.0,14.15,11.11,wD:4.7,16.20,TLB:7:10:13.12:17.16.15,(-9.98,-1.26,;-8.44,-1.26,;-7.67,.07,;-6.13,.07,;-5.36,-1.26,;-6.13,-2.6,;-7.67,-2.6,;-3.82,-1.26,;-3.82,-2.8,;-3.82,.28,;-2.28,-1.26,;-1.88,-3,;-3.08,-2.04,;-3.08,-.5,;-1.88,.46,;-.38,.12,;.29,-1.27,;-.38,-2.66,;1.83,-1.27,;2.6,.06,;1.83,1.4,;4.14,.06,;4.91,-1.27,;6.45,-1.27,;7.22,.06,;8.73,.38,;8.89,1.91,;9.98,3,;7.48,2.54,;6.45,1.4,;4.91,1.4,)|
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-
PDB

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n/an/a 0.440n/an/an/an/an/an/a



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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 |r,TLB:7:10:13.12:17.16.15|
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-
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.490n/an/an/an/an/an/a



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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-
PDB

UniProtKB/SwissProt

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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))		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 |r,TLB:6:9:12.11:16.15.14|
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-
PDB

UniProtKB/SwissProt

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UniChem
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n/an/a 0.670n/an/an/an/an/an/a



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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 |r,TLB:7:10:13.12:17.16.15|
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-
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.680n/an/an/an/an/an/a



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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-
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
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-
PDB

UniProtKB/SwissProt

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PC cid
PC sid
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?
PDB

UniProtKB/SwissProt

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UniChem
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
PDB

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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))		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 |r,TLB:7:10:13.12:17.16.15|
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-
PDB

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n/an/a 0.810n/an/an/an/an/an/a



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586160
PNG
(CHEMBL5085993)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.71,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.06,;-.46,1.01,;-.85,2.49,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem
Article
PubMed
n/an/a 0.870n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
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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UniChem
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))		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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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 EZH2


(Homo sapiens (Human))		BDBM50586173
PNG
(CHEMBL5087318)
Show SMILES CSc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.72,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.05,;-.46,1.01,;-.85,2.49,)|
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
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 |r|
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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ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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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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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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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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))		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 |r,TLB:9:12:15.14:19.18.17|
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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ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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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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))		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 |r|
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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ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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
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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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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 EZH2


(Homo sapiens (Human))		BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)|
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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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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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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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))		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 |r,wU:1.0,14.15,11.11,wD:4.7,16.20,TLB:7:10:13.12:17.16.15,(-9.98,-1.26,;-8.44,-1.26,;-7.67,.07,;-6.13,.07,;-5.36,-1.26,;-6.13,-2.6,;-7.67,-2.6,;-3.82,-1.26,;-3.82,-2.8,;-3.82,.28,;-2.28,-1.26,;-1.88,-3,;-3.08,-2.04,;-3.08,-.5,;-1.88,.46,;-.38,.12,;.29,-1.27,;-.38,-2.66,;1.83,-1.27,;2.6,.06,;1.83,1.4,;4.14,.06,;4.91,1.4,;6.45,1.4,;7.48,2.54,;8.89,1.91,;9.98,3,;8.73,.38,;7.22,.06,;6.45,-1.27,;4.91,-1.27,;4.14,-2.61,)|
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-
PDB

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



ENSCMu



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....

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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))		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
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)
PDB

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n/an/a 1.20n/an/an/an/an/an/a



ENSCMu



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...

Bioorg Med Chem 14: 7241-57 (2006)


BindingDB Entry DOI: 10.7270/Q2DJ5HX2
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))		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-
PDB

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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
PDB

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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))		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+
PDB

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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))		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))		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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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 EZH2


(Homo sapiens (Human))		BDBM50586158
PNG
(CHEMBL5088217)
Show SMILES CSc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(2.55,-3.62,;2.55,-2.08,;3.88,-1.31,;5.22,-2.08,;6.55,-1.31,;7.88,-2.08,;6.55,.23,;7.88,1,;5.22,1,;5.22,2.54,;3.88,.23,;2.55,1,;1.22,.23,;1.22,-1.31,;-.12,-2.08,;-1.45,-1.31,;-2.78,-2.08,;-2.78,-3.62,;-4.11,-1.32,;-4.11,.23,;-5.45,1,;-6.85,.37,;-7.25,-1.11,;-7.88,1.52,;-7.11,2.85,;-5.61,2.53,;-4.52,3.62,;-2.78,1,;-2.78,2.54,;-1.45,.23,;-.12,1,;-.12,2.54,)|
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KEGG

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antibodypedia
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Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
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
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