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Compile Data Set for Download or QSAR

Found 349 hits with Last Name = 'weiske' and Initial = 'j'   
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
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))
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266307
PNG
(CHEMBL4062266)
Show SMILES CCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C25H24N4O3/c1-5-11-26-18-10-9-17-22-15(18)7-6-8-16(22)23(30)29(24(17)31)19-13-21-20(12-14(19)2)27(3)25(32)28(21)4/h6-10,12-13,26H,5,11H2,1-4H3
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n/an/a 3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266304
PNG
(CHEMBL4072812)
Show SMILES CN1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C27H27N5O3/c1-16-14-22-23(30(4)27(35)29(22)3)15-21(16)32-25(33)18-7-5-6-17-20(31-12-10-28(2)11-13-31)9-8-19(24(17)18)26(32)34/h5-9,14-15H,10-13H2,1-4H3
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n/an/a 4n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266297
PNG
(CHEMBL4086958)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Br)ccc(C1=O)c23
Show InChI InChI=1S/C22H16BrN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266322
PNG
(CHEMBL4091912)
Show SMILES CN(CCN1CCCC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C29H31N5O3/c1-18-16-24-25(32(4)29(37)31(24)3)17-23(18)34-27(35)20-9-7-8-19-22(11-10-21(26(19)20)28(34)36)30(2)14-15-33-12-5-6-13-33/h7-11,16-17H,5-6,12-15H2,1-4H3
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n/an/a 6n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266306
PNG
(CHEMBL4092917)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
Show InChI InChI=1S/C27H26N4O3/c1-16-14-22-23(29(3)27(34)28(22)2)15-21(16)31-25(32)18-9-7-8-17-20(30-12-5-4-6-13-30)11-10-19(24(17)18)26(31)33/h7-11,14-15H,4-6,12-13H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266338
PNG
(CHEMBL4059651)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCCO)ccc(C1=O)c23
Show InChI InChI=1S/C26H25N3O4/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)29-24(31)18-9-6-8-17-16(7-4-5-12-30)10-11-19(23(17)18)25(29)32/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266298
PNG
(CHEMBL4075478)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Cl)ccc(C1=O)c23
Show InChI InChI=1S/C22H16ClN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181506
PNG
(CHEMBL3819038)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCc1cccc(Cl)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266300
PNG
(CHEMBL4077317)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(O)cc(C1=O)c23
Show InChI InChI=1S/C22H17N3O4/c1-11-7-17-18(24(3)22(29)23(17)2)10-16(11)25-20(27)14-6-4-5-12-8-13(26)9-15(19(12)14)21(25)28/h4-10,26H,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266340
PNG
(CHEMBL4076067)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C30H31N5O3/c1-18-15-25-26(32(3)30(38)31(25)2)16-24(18)35-28(36)21-6-4-5-20-23(10-9-22(27(20)21)29(35)37)34-13-11-33(12-14-34)17-19-7-8-19/h4-6,9-10,15-16,19H,7-8,11-14,17H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266305
PNG
(CHEMBL4104538)
Show SMILES COC1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C28H28N4O4/c1-16-14-23-24(30(3)28(35)29(23)2)15-22(16)32-26(33)19-7-5-6-18-21(9-8-20(25(18)19)27(32)34)31-12-10-17(36-4)11-13-31/h5-9,14-15,17H,10-13H2,1-4H3
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n/an/a 15n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
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))
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266301
PNG
(CHEMBL4081145)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(Br)cc(C1=O)c23
Show InChI InChI=1S/C22H16BrN3O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266303
PNG
(CHEMBL4065133)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCC(O)CC1
Show InChI InChI=1S/C27H26N4O4/c1-15-13-22-23(29(3)27(35)28(22)2)14-21(15)31-25(33)18-6-4-5-17-20(30-11-9-16(32)10-12-30)8-7-19(24(17)18)26(31)34/h4-8,13-14,16,32H,9-12H2,1-3H3
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n/an/a 19n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266341
PNG
(CHEMBL4099171)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(cc(C1=O)c23)C#N
Show InChI InChI=1S/C23H16N4O3/c1-12-7-18-19(26(3)23(30)25(18)2)10-17(12)27-21(28)15-6-4-5-14-8-13(11-24)9-16(20(14)15)22(27)29/h4-10H,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

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))
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
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266314
PNG
(CHEMBL4064164)
Show SMILES CN(C)CCN1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C30H34N6O3/c1-19-17-25-26(33(5)30(39)32(25)4)18-24(19)36-28(37)21-8-6-7-20-23(10-9-22(27(20)21)29(36)38)35-15-13-34(14-16-35)12-11-31(2)3/h6-10,17-18H,11-16H2,1-5H3
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n/an/a 25n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

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))
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))
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181504
PNG
(CHEMBL3818898)
Show SMILES CCCCN\C(=N\C#N)N1CC(N(CC)C(=O)CO)C(=N1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6O2/c1-3-5-10-22-19(23-13-21)26-11-16(25(4-2)17(28)12-27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16,27H,3-5,10-12H2,1-2H3,(H,22,23)
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n/an/a 30n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181502
PNG
(CHEMBL3818510)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)COC
Show InChI InChI=1/C22H21Cl3N6O2/c1-3-30(20(32)12-33-2)19-11-31(29-21(19)14-4-6-15(23)7-5-14)22(27-13-26)28-16-8-9-17(24)18(25)10-16/h4-10,19H,3,11-12H2,1-2H3,(H,27,28)
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n/an/a 30n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


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))
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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