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Found 511 hits Enz. Inhib. hit(s) with Target = 'N-lysine methyltransferase SMYD2'   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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8n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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28n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) after 90 mins by radioactive fil...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283170
PNG
(N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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n/an/a 0n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283136
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...)
Show SMILES CC(C)(O)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-22(2,34)19(33)30-17-10-32(31-18(17)12-6-7-15(23)16(24)8-12)21(28-11-27)29-13-4-3-5-14(9-13)35-20(25)26/h3-9,17,20,34H,10H2,1-2H3,(H,28,29)(H,30,33)
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n/an/a 0n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


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



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283143
PNG
((2R)—N-[1-{N′-cyano-N-[3-(difluorometho...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)O
Show InChI InChI=1/C23H22Cl2F2N6O3/c1-3-32(21(35)13(2)34)19-11-33(31-20(19)14-7-8-17(24)18(25)9-14)23(29-12-28)30-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22,34H,3,11H2,1-2H3,(H,29,30)/t13-,19?/s2
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n/an/a 2.64n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50095537
PNG
(CHEMBL3590526 | US9598381, 1a (S enantiomer))
Show SMILES O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc1ccc(Cl)c(Cl)c1)c1cccc2NC(=O)COc12
Show InChI InChI=1/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/s2
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n/an/a 2.80n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


ACS Med Chem Lett 6: 695-700 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00124
BindingDB Entry DOI: 10.7270/Q2KP83X5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378747
PNG
(N-(1-((1-(4-chlorobenzyl)-1H-pyrazol-4-yl)methyl)a...)
Show SMILES Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cc(ccn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C23H24ClN5O/c24-20-5-1-16(2-6-20)12-29-13-17(10-26-29)11-28-14-21(15-28)27-23(30)22-9-19(7-8-25-22)18-3-4-18/h1-2,5-10,13,18,21H,3-4,11-12,14-15H2,(H,27,30)
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n/an/a 3.30n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378802
PNG
(N-(1-((1-(4-chlorobenzyl)-1H-pyrazol-4-yl)methyl)a...)
Show SMILES Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
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n/an/a 3.90n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283194
PNG
(Rac-N-[1-(N′-cyano-N-{5-(difluoromethoxy)-2-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OCCCN(C)C)=N/C#N)C(=O)CO
Show InChI InChI=1/C27H31Cl2F2N7O4/c1-4-37(24(40)15-39)22-14-38(35-25(22)17-6-8-19(28)20(29)12-17)27(33-16-32)34-21-13-18(42-26(30)31)7-9-23(21)41-11-5-10-36(2)3/h6-9,12-13,22,26,39H,4-5,10-11,14-15H2,1-3H3,(H,33,34)
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n/an/a 5.55n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50095536
PNG
(CHEMBL3590527 | US9598381, 1 (racemate))
Show SMILES O[C@H](CNCCN(C1CCCCC1)C(=O)CCNCCc1ccc(Cl)c(Cl)c1)c1cccc2NC(=O)COc12
Show InChI InChI=1/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/s2
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n/an/a 5.60n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


ACS Med Chem Lett 6: 695-700 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00124
BindingDB Entry DOI: 10.7270/Q2KP83X5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283173
PNG
(N-[1-{N′-cyano-N-[2-methoxy-5-(trifluorometh...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 6.65n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378750
PNG
(N-(1-((1-benzyl-1H-pyrazol-4-yl)methyl)azetidin-3-...)
Show SMILES O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cc(cnn1)C1CC1
Show InChI InChI=1S/C22H24N6O/c29-22(21-8-19(10-23-26-21)18-6-7-18)25-20-14-27(15-20)11-17-9-24-28(13-17)12-16-4-2-1-3-5-16/h1-5,8-10,13,18,20H,6-7,11-12,14-15H2,(H,25,29)
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n/an/a 7.80n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283196
PNG
(Rac-N-[1-(N′-cyano-N-{2-[(1-methylpiperidin-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC1CCN(C)CC1)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C28H30Cl2F3N7O3/c1-3-39(25(42)15-41)23-14-40(37-26(23)17-4-6-20(29)21(30)12-17)27(35-16-34)36-22-13-18(28(31,32)33)5-7-24(22)43-19-8-10-38(2)11-9-19/h4-7,12-13,19,23,41H,3,8-11,14-15H2,1-2H3,(H,35,36)
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n/an/a 9.09n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283172
PNG
(Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 9.98n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378744
PNG
(N-(1-((1-(4-chlorobenzyl)-1H-pyrazol-4-yl)methyl)a...)
Show SMILES Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3nc(c[nH]3)C3CC3)cn2)cc1
Show InChI InChI=1S/C21H23ClN6O/c22-17-5-1-14(2-6-17)10-28-11-15(7-24-28)9-27-12-18(13-27)25-21(29)20-23-8-19(26-20)16-3-4-16/h1-2,5-8,11,16,18H,3-4,9-10,12-13H2,(H,23,26)(H,25,29)
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n/an/a 11n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283169
PNG
(Rac-N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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n/an/a 12.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378783
PNG
(N-(1-((1-benzyl-1H-pyrazol-4-yl)methyl)azetidin-3-...)
Show SMILES O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cc(ccn1)C1CC1
Show InChI InChI=1S/C23H25N5O/c29-23(22-10-20(8-9-24-22)19-6-7-19)26-21-15-27(16-21)12-18-11-25-28(14-18)13-17-4-2-1-3-5-17/h1-5,8-11,14,19,21H,6-7,12-13,15-16H2,(H,26,29)
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n/an/a 13n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283143
PNG
((2R)—N-[1-{N′-cyano-N-[3-(difluorometho...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)O
Show InChI InChI=1/C23H22Cl2F2N6O3/c1-3-32(21(35)13(2)34)19-11-33(31-20(19)14-7-8-17(24)18(25)9-14)23(29-12-28)30-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22,34H,3,11H2,1-2H3,(H,29,30)/t13-,19?/s2
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n/an/a 13n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283139
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)N
Show InChI InChI=1/C23H23Cl2F2N7O2/c1-3-33(21(35)13(2)29)19-11-34(32-20(19)14-7-8-17(24)18(25)9-14)23(30-12-28)31-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22H,3,11,29H2,1-2H3,(H,30,31)/t13-,19?/s2
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n/an/a 13.2n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283139
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)N
Show InChI InChI=1/C23H23Cl2F2N7O2/c1-3-33(21(35)13(2)29)19-11-34(32-20(19)14-7-8-17(24)18(25)9-14)23(30-12-28)31-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22H,3,11,29H2,1-2H3,(H,30,31)/t13-,19?/s2
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n/an/a 13.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378760
PNG
(1-cyclopropyl-N-(1-((1-(4-(trifluoromethyl)benzyl)...)
Show SMILES FC(F)(F)c1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C21H22F3N7O/c22-21(23,24)16-3-1-14(2-4-16)9-30-10-15(7-25-30)8-29-11-17(12-29)26-20(32)19-13-31(28-27-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,26,32)
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n/an/a 14n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a<15n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin)


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a<15n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Biotinaminohexanoyl-GSRAHSSHLKSKKGQSTSRH as substrate after 75 mi...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283132
PNG
(Rac-N-[1-{N′-cyano-N-[3-(difluoromethoxy)phe...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CN
Show InChI InChI=1/C22H21Cl2F2N7O2/c1-2-32(19(34)10-27)18-11-33(31-20(18)13-6-7-16(23)17(24)8-13)22(29-12-28)30-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21H,2,10-11,27H2,1H3,(H,29,30)
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n/an/a 15n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a<15n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using p53 (361 to 380) as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to p...


ACS Med Chem Lett 6: 695-700 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00124
BindingDB Entry DOI: 10.7270/Q2KP83X5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283195
PNG
(Rac-N-[r-(N′-cyano-N-[2-[2-(pyrrolidin-1-yl)...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OCCN1CCCC1)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C28H30Cl2F3N7O3/c1-2-39(25(42)16-41)23-15-40(37-26(23)18-5-7-20(29)21(30)13-18)27(35-17-34)36-22-14-19(28(31,32)33)6-8-24(22)43-12-11-38-9-3-4-10-38/h5-8,13-14,23,41H,2-4,9-12,15-16H2,1H3,(H,35,36)
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n/an/a 15.8n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378810
PNG
(1-cyclopropyl-N-(1-((1-(4-methylbenzyl)-1H-pyrazol...)
Show SMILES Cc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C21H25N7O/c1-15-2-4-16(5-3-15)10-27-11-17(8-22-27)9-26-12-18(13-26)23-21(29)20-14-28(25-24-20)19-6-7-19/h2-5,8,11,14,18-19H,6-7,9-10,12-13H2,1H3,(H,23,29)
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n/an/a 16n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378654
PNG
(N-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]azetidin-3-...)
Show SMILES O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(nn1)C1CC1
Show InChI InChI=1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)
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n/an/a 16.4n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180967
PNG
(CHEMBL3818487)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H19Cl2F3N6O3/c1-2-32(19(35)10-34)18-9-33(31-20(18)12-3-4-16(23)17(24)5-12)22(29-11-28)30-14-6-13(25)7-15(8-14)36-21(26)27/h3-8,18,21,34H,2,9-10H2,1H3,(H,29,30)/t18-/s2
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n/an/a 19n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283184
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)-5-fluo...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H19Cl2F3N6O3/c1-2-32(19(35)10-34)18-9-33(31-20(18)12-3-4-16(23)17(24)5-12)22(29-11-28)30-14-6-13(25)7-15(8-14)36-21(26)27/h3-8,18,21,34H,2,9-10H2,1H3,(H,29,30)
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n/an/a 19.2n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283172
PNG
(Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 21.3n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378768
PNG
(1-cyclopropyl-N-(1-((1-(4-fluorobenzyl)-1H-pyrazol...)
Show SMILES Fc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C20H22FN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
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n/an/a 22n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283205
PNG
(N-[3-(4-Chloro-3-methylphenyl)-1-{N′-cyano-N...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CNC
Show InChI InChI=1/C24H26ClF2N7O2/c1-4-33(21(35)12-29-3)20-13-34(32-22(20)16-8-9-19(25)15(2)10-16)24(30-14-28)31-17-6-5-7-18(11-17)36-23(26)27/h5-11,20,23,29H,4,12-13H2,1-3H3,(H,30,31)
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n/an/a 22.9n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095537
PNG
(CHEMBL3590526 | US9598381, 1a (S enantiomer))
Show SMILES O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc1ccc(Cl)c(Cl)c1)c1cccc2NC(=O)COc12
Show InChI InChI=1/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/s2
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n/an/a 23n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)


Article DOI: 10.1021/jm040895g
BindingDB Entry DOI: 10.7270/Q2VQ34QT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283173
PNG
(N-[1-{N′-cyano-N-[2-methoxy-5-(trifluorometh...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 23.6n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378804
PNG
(N-(1-((1-(3-chlorobenzyl)-1H-pyrazol-4-yl)methyl)a...)
Show SMILES Clc1cccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)c1
Show InChI InChI=1S/C20H22ClN7O/c21-16-3-1-2-14(6-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-4-5-18/h1-3,6-7,10,13,17-18H,4-5,8-9,11-12H2,(H,23,29)
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n/an/a 24n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283197
PNG
(Rac-N-[1-(N′-cyano-N-{2-[(1-methylpiperidin-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OCCN1CCOCC1)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C28H30Cl2F3N7O4/c1-2-39(25(42)16-41)23-15-40(37-26(23)18-3-5-20(29)21(30)13-18)27(35-17-34)36-22-14-19(28(31,32)33)4-6-24(22)44-12-9-38-7-10-43-11-8-38/h3-6,13-14,23,41H,2,7-12,15-16H2,1H3,(H,35,36)
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n/an/a 26.1n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378698
PNG
(N-(1-{1-[4-(benzyloxy)phenyl]ethyl}azetidin-3-yl)-...)
Show SMILES CC(N1CC(C1)NC(=O)c1cc(cnn1)C1CC1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1/C26H28N4O2/c1-18(20-9-11-24(12-10-20)32-17-19-5-3-2-4-6-19)30-15-23(16-30)28-26(31)25-13-22(14-27-29-25)21-7-8-21/h2-6,9-14,18,21,23H,7-8,15-17H2,1H3,(H,28,31)
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n/an/a 26.5n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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n/an/a 27n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283169
PNG
(Rac-N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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n/an/a 27.7n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378758
PNG
(1-cyclopropyl-N-(1-((1-(4-(methylthio)benzyl)-1H-p...)
Show SMILES CSc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C21H25N7OS/c1-30-19-6-2-15(3-7-19)10-27-11-16(8-22-27)9-26-12-17(13-26)23-21(29)20-14-28(25-24-20)18-4-5-18/h2-3,6-8,11,14,17-18H,4-5,9-10,12-13H2,1H3,(H,23,29)
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n/an/a 28n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM378749
PNG
(1-cyclopropyl-N-(1-((1-(4-methoxybenzyl)-1H-pyrazo...)
Show SMILES COc1ccc(Cn2cc(CN3CC(C3)NC(=O)c3cn(nn3)C3CC3)cn2)cc1
Show InChI InChI=1S/C21H25N7O2/c1-30-19-6-2-15(3-7-19)10-27-11-16(8-22-27)9-26-12-17(13-26)23-21(29)20-14-28(25-24-20)18-4-5-18/h2-3,6-8,11,14,17-18H,4-5,9-10,12-13H2,1H3,(H,23,29)
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n/an/a 28n/an/an/an/an/an/a



EPIZYME, INC.

US Patent


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


US Patent US10266526 (2019)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50181508
PNG
(CHEMBL3818083 | US10023539, Example 4.2)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)
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n/an/a 28.2n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50181508
PNG
(CHEMBL3818083 | US10023539, Example 4.2)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)
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n/an/a 28.2n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283170
PNG
(N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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n/an/a 28.7n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283170
PNG
(N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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n/an/a 30n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283189
PNG
(Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O4/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(38-23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 30.6n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283208
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...)
Show SMILES CC(C)[C@@](C)(N)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N
Show InChI InChI=1/C24H25Cl2F2N7O2/c1-13(2)24(3,30)21(36)33-19-11-35(34-20(19)14-7-8-17(25)18(26)9-14)23(31-12-29)32-15-5-4-6-16(10-15)37-22(27)28/h4-10,13,19,22H,11,30H2,1-3H3,(H,31,32)(H,33,36)/t19?,24-/s2
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n/an/a 32n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
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