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PubMed code 26985287

Compile data set for download or QSAR
Found 46 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))		BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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 1.10n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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 1.30n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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 4.70n/an/an/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378452
PNG
(6-chloro-N-((1R,3r,5S)-8-(((1-(3-hydroxypropyl)pip...)
Show SMILES OCCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:9:12:15.14:19.18.17|
Show InChI InChI=1S/C25H35ClN4O5S/c26-22-14-23-17(11-24(32)28-23)10-21(22)25(33)27-18-12-19-2-3-20(13-18)30(19)36(34,35)15-16-4-7-29(8-5-16)6-1-9-31/h10,14,16,18-20,31H,1-9,11-13,15H2,(H,27,33)(H,28,32)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378453
PNG
(6-chloro-N-((1R,3r,5S)-8-((4-(methylamino)piperidi...)
Show SMILES CNC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C22H30ClN5O4S/c1-24-14-4-6-27(7-5-14)33(31,32)28-16-2-3-17(28)11-15(10-16)25-22(30)18-8-13-9-21(29)26-20(13)12-19(18)23/h8,12,14-17,24H,2-7,9-11H2,1H3,(H,25,30)(H,26,29)/t15-,16+,17-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378461
PNG
(6-chloro-N-((1R,3r,5S)-8-((4-(dimethylamino)piperi...)
Show SMILES CN(C)C1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl |r,TLB:9:12:15.14:19.18.17|
Show InChI InChI=1S/C23H32ClN5O4S/c1-27(2)16-5-7-28(8-6-16)34(32,33)29-17-3-4-18(29)12-15(11-17)25-23(31)19-9-14-10-22(30)26-21(14)13-20(19)24/h9,13,15-18H,3-8,10-12H2,1-2H3,(H,25,31)(H,26,30)/t15-,17+,18-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50500875
PNG
(CHEMBL3798745)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3CC(=O)Nc3cc1Cl)N2S(=O)(=O)C[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15-,16+,17-/m0/s1
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378464
PNG
(2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmethyl)sulfo...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1)c1ccc2NC(=O)Cc2c1 |r,TLB:11:10:7.6:4.3.9|
Show InChI InChI=1S/C22H30N4O4S/c27-21-10-16-9-15(1-4-20(16)25-21)22(28)24-17-11-18-2-3-19(12-17)26(18)31(29,30)13-14-5-7-23-8-6-14/h1,4,9,14,17-19,23H,2-3,5-8,10-13H2,(H,24,28)(H,25,27)/t17-,18+,19-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378463
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmet...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-11-20-14(8-21(28)26-20)7-18(19)22(29)25-15-9-16-1-2-17(10-15)27(16)32(30,31)12-13-3-5-24-6-4-13/h7,11,13,15-17,24H,1-6,8-10,12H2,(H,25,29)(H,26,28)/t15-,16+,17-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50500876
PNG
(CHEMBL3797575)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3CC(=O)Nc3cc1Cl)N2S(=O)(=O)C[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15-,16+,17-/m1/s1
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378473
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES Cc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(N)CC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C22H31N5O4S/c1-13-8-20-14(10-21(28)25-20)9-19(13)22(29)24-16-11-17-2-3-18(12-16)27(17)32(30,31)26-6-4-15(23)5-7-26/h8-9,15-18H,2-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t16-,17+,18-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378478
PNG
(1-methyl-2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmet...)
Show SMILES CN1C(=O)Cc2cc(ccc12)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C23H32N4O4S/c1-26-21-5-2-16(10-17(21)11-22(26)28)23(29)25-18-12-19-3-4-20(13-18)27(19)32(30,31)14-15-6-8-24-9-7-15/h2,5,10,15,18-20,24H,3-4,6-9,11-14H2,1H3,(H,25,29)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378487
PNG
(2-oxo-N-(1-((piperidin-4-ylmethyl)sulfonyl)piperid...)
Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)CC1CCNCC1)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C20H28N4O4S/c25-19-12-16-11-15(1-2-18(16)23-19)20(26)22-17-5-9-24(10-6-17)29(27,28)13-14-3-7-21-8-4-14/h1-2,11,14,17,21H,3-10,12-13H2,(H,22,26)(H,23,25)
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378488
PNG
(N-(1-((3-aminopropyl)sulfonyl)piperidin-4-yl)-6-ch...)
Show SMILES NCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C17H23ClN4O4S/c18-14-10-15-11(9-16(23)21-15)8-13(14)17(24)20-12-2-5-22(6-3-12)27(25,26)7-1-4-19/h8,10,12H,1-7,9,19H2,(H,20,24)(H,21,23)
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378491
PNG
(N-(1-((3-aminopropyl)sulfonyl)piperidin-4-yl)-2-ox...)
Show SMILES NCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C17H24N4O4S/c18-6-1-9-26(24,25)21-7-4-14(5-8-21)19-17(23)12-2-3-15-13(10-12)11-16(22)20-15/h2-3,10,14H,1,4-9,11,18H2,(H,19,23)(H,20,22)
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Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378461
PNG
(6-chloro-N-((1R,3r,5S)-8-((4-(dimethylamino)piperi...)
Show SMILES CN(C)C1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl |r,TLB:9:12:15.14:19.18.17|
Show InChI InChI=1S/C23H32ClN5O4S/c1-27(2)16-5-7-28(8-6-16)34(32,33)29-17-3-4-18(29)12-15(11-17)25-23(31)19-9-14-10-22(30)26-21(14)13-20(19)24/h9,13,15-18H,3-8,10-12H2,1-2H3,(H,25,31)(H,26,30)/t15-,17+,18-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378473
PNG
(N-((1R,3r,5S)-8-((4-aminopiperidin-1-yl)sulfonyl)-...)
Show SMILES Cc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(N)CC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C22H31N5O4S/c1-13-8-20-14(10-21(28)25-20)9-19(13)22(29)24-16-11-17-2-3-18(12-16)27(17)32(30,31)26-6-4-15(23)5-7-26/h8-9,15-18H,2-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t16-,17+,18-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378453
PNG
(6-chloro-N-((1R,3r,5S)-8-((4-(methylamino)piperidi...)
Show SMILES CNC1CCN(CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2CC(=O)Nc2cc1Cl |r,TLB:8:11:14.13:18.17.16|
Show InChI InChI=1S/C22H30ClN5O4S/c1-24-14-4-6-27(7-5-14)33(31,32)28-16-2-3-17(28)11-15(10-16)25-22(30)18-8-13-9-21(29)26-20(13)12-19(18)23/h8,12,14-17,24H,2-7,9-11H2,1H3,(H,25,30)(H,26,29)/t15-,16+,17-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50500876
PNG
(CHEMBL3797575)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3CC(=O)Nc3cc1Cl)N2S(=O)(=O)C[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15-,16+,17-/m1/s1
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378452
PNG
(6-chloro-N-((1R,3r,5S)-8-(((1-(3-hydroxypropyl)pip...)
Show SMILES OCCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:9:12:15.14:19.18.17|
Show InChI InChI=1S/C25H35ClN4O5S/c26-22-14-23-17(11-24(32)28-23)10-21(22)25(33)27-18-12-19-2-3-20(13-18)30(19)36(34,35)15-16-4-7-29(8-5-16)6-1-9-31/h10,14,16,18-20,31H,1-9,11-13,15H2,(H,27,33)(H,28,32)/t18-,19+,20-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50500875
PNG
(CHEMBL3798745)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3CC(=O)Nc3cc1Cl)N2S(=O)(=O)C[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15-,16+,17-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
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-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378463
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmet...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C22H29ClN4O4S/c23-19-11-20-14(8-21(28)26-20)7-18(19)22(29)25-15-9-16-1-2-17(10-15)27(16)32(30,31)12-13-3-5-24-6-4-13/h7,11,13,15-17,24H,1-6,8-10,12H2,(H,25,29)(H,26,28)/t15-,16+,17-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378464
PNG
(2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmethyl)sulfo...)
Show SMILES O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1)c1ccc2NC(=O)Cc2c1 |r,TLB:11:10:7.6:4.3.9|
Show InChI InChI=1S/C22H30N4O4S/c27-21-10-16-9-15(1-4-20(16)25-21)22(28)24-17-11-18-2-3-19(12-17)26(18)31(29,30)13-14-5-7-23-8-6-14/h1,4,9,14,17-19,23H,2-3,5-8,10-13H2,(H,24,28)(H,25,27)/t17-,18+,19-
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n/an/a 3.40E+3n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378478
PNG
(1-methyl-2-oxo-N-((1R,3r,5S)-8-((piperidin-4-ylmet...)
Show SMILES CN1C(=O)Cc2cc(ccc12)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCNCC1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C23H32N4O4S/c1-26-21-5-2-16(10-17(21)11-22(26)28)23(29)25-18-12-19-3-4-20(13-18)27(19)32(30,31)14-15-6-8-24-9-7-15/h2,5,10,15,18-20,24H,3-4,6-9,11-14H2,1H3,(H,25,29)/t18-,19+,20-
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n/an/a 3.90E+3n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378488
PNG
(N-(1-((3-aminopropyl)sulfonyl)piperidin-4-yl)-6-ch...)
Show SMILES NCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C17H23ClN4O4S/c18-14-10-15-11(9-16(23)21-15)8-13(14)17(24)20-12-2-5-22(6-3-12)27(25,26)7-1-4-19/h8,10,12H,1-7,9,19H2,(H,20,24)(H,21,23)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378491
PNG
(N-(1-((3-aminopropyl)sulfonyl)piperidin-4-yl)-2-ox...)
Show SMILES NCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C17H24N4O4S/c18-6-1-9-26(24,25)21-7-4-14(5-8-21)19-17(23)12-2-3-15-13(10-12)11-16(22)20-15/h2-3,10,14H,1,4-9,11,18H2,(H,19,23)(H,20,22)
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM377919
PNG
(2-oxo-N-(piperidin-4-yl)indoline-5-carboxamide | U...)
Show SMILES O=C(NC1CCNCC1)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C14H17N3O2/c18-13-8-10-7-9(1-2-12(10)17-13)14(19)16-11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2,(H,16,19)(H,17,18)
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM378487
PNG
(2-oxo-N-(1-((piperidin-4-ylmethyl)sulfonyl)piperid...)
Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)CC1CCNCC1)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C20H28N4O4S/c25-19-12-16-11-15(1-2-18(16)23-19)20(26)22-17-5-9-24(10-6-17)29(27,28)13-14-3-7-21-8-4-14/h1-2,11,14,17,21H,3-10,12-13H2,(H,22,26)(H,23,25)
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by i...

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM377919
PNG
(2-oxo-N-(piperidin-4-yl)indoline-5-carboxamide | U...)
Show SMILES O=C(NC1CCNCC1)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C14H17N3O2/c18-13-8-10-7-9(1-2-12(10)17-13)14(19)16-11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2,(H,16,19)(H,17,18)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


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

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))		BDBM378462
PNG
(6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluo...)
Show SMILES FC(F)(F)CCCN1CCC(CS(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cc3CC(=O)Nc3cc2Cl)CC1 |r,TLB:12:15:18.17:22.21.20|
Show InChI InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18-,19+,20-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin)

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))		BDBM378459
PNG
(N-((1R,3r,5S)-8-((4-(benzylamino)piperidin-1-yl)su...)
Show SMILES Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)N1CCC(CC1)NCc1ccccc1 |r,TLB:22:21:15.14.20:18.17|
Show InChI InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
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Epizyme Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin)

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


Article DOI: 10.1021/acsmedchemlett.5b00272
BindingDB Entry DOI: 10.7270/Q2NG4TPR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%