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Compile Data Set for Download or QSAR

Found 237 hits with Last Name = 'badock' and Initial = 'v'   
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 |r,c:6|
Show InChI InChI=1S/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-/m0/s1
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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 |r,c:6|
Show InChI InChI=1S/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-/m0/s1
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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))		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 |r,w:3.2,c:6|
Show InChI InChI=1S/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?/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))		BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A [1-801]


(Homo sapiens (Human))		BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


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 |w:3.2,c:6|
Show InChI InChI=1S/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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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)


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 |c:6|
Show InChI InChI=1S/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
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C [1-765]


(Homo sapiens (Human))		BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 13n/an/an/an/a7.5n/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
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 |r,w:3.2,c:6|
Show InChI InChI=1S/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?/m1/s1
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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)


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 |r,c:6|
Show InChI InChI=1S/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?/m1/s1
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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)


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 |r,c:6|
Show InChI InChI=1S/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?/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
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)
Lysine-specific demethylase 5D [1-775]


(Homo sapiens (Human))		BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 15n/an/an/an/a7.5n/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
More data for this
Ligand-Target Pair
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase 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 |r,c:6|
Show InChI InChI=1S/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-/m0/s1
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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 |c:6|
Show InChI InChI=1S/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)


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 |w:3.2,c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
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 |c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A [1-801]


(Homo sapiens (Human))		BDBM195612
PNG
(GSK467)
Show SMILES O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
Show InChI InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
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n/an/a 24n/an/an/an/a7.5n/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))		BDBM195612
PNG
(GSK467)
Show SMILES O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
Show InChI InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
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n/an/a 26n/an/an/an/a7.5n/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...

Nat Chem Biol 12: 539-45 (2016)


Article DOI: 10.1038/nchembio.2087
BindingDB Entry DOI: 10.7270/Q27P8X6K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


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 |r,c:6|
Show InChI InChI=1S/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-/m0/s1
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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 |w:3.2,c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


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 |c:6|
Show InChI InChI=1S/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)


BindingDB Entry DOI: 10.7270/Q2MG7RKD
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 |c:6|
Show InChI InChI=1S/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
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 |c:19|
Show InChI InChI=1S/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
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 |w:3.2,c:6|
Show InChI InChI=1S/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)


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 |r,w:9.8,c:12|
Show InChI InChI=1S/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-/m1/s1
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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)


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


(Homo sapiens (Human))		BDBM283209
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 |r,c:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 35.6n/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)


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 |r,w:9.8,c:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 37.2n/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)


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


(Homo sapiens (Human))		BDBM283209
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 |r,c:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 37.5n/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)


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


(Homo sapiens (Human))		BDBM50180974
PNG
(CHEMBL3818092 | US10023539, Example 33.2)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C23H23ClF2N6O3/c1-3-31(20(34)12-33)19-11-32(30-21(19)15-7-8-18(24)14(2)9-15)23(28-13-27)29-16-5-4-6-17(10-16)35-22(25)26/h4-10,19,22,33H,3,11-12H2,1-2H3,(H,28,29)
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n/an/a 37.6n/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)


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


(Homo sapiens (Human))		BDBM50180973
PNG
(CHEMBL3819284)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1S/C23H23ClF2N6O3/c1-3-31(20(34)12-33)19-11-32(30-21(19)15-7-8-18(24)14(2)9-15)23(28-13-27)29-16-5-4-6-17(10-16)35-22(25)26/h4-10,19,22,33H,3,11-12H2,1-2H3,(H,28,29)/t19-/m0/s1
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n/an/a 38n/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
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50181505
PNG
(CHEMBL3819204)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCC1CC1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24)
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n/an/a 40n/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))		BDBM283204
PNG
(US10023539, Example 36 | rac-N-[3-(4-Chloro-3-meth...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CNC |w:3.2,c:6|
Show InChI InChI=1S/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 40.7n/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)


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


(Homo sapiens (Human))		BDBM50180968
PNG
(CHEMBL3818080)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(Cl)c(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1S/C22H19Cl3F2N6O3/c1-2-32(19(35)10-34)17-9-33(31-20(17)12-3-5-14(23)16(25)7-12)22(29-11-28)30-13-4-6-15(24)18(8-13)36-21(26)27/h3-8,17,21,34H,2,9-10H2,1H3,(H,29,30)/t17-/m0/s1
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n/an/a 44n/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))		BDBM283150
PNG
(N-[1-{N-[4-chloro-3-(difluoromethoxy)phenyl]-NR...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(Cl)c(OC(F)F)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C22H19Cl3F2N6O3/c1-2-32(19(35)10-34)17-9-33(31-20(17)12-3-5-14(23)16(25)7-12)22(29-11-28)30-13-4-6-15(24)18(8-13)36-21(26)27/h3-8,17,21,34H,2,9-10H2,1H3,(H,29,30)
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n/an/a 44.1n/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)


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 |c:6|
Show InChI InChI=1S/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 46.7n/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)


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


(Homo sapiens (Human))		BDBM50180971
PNG
(CHEMBL3818322)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(19(35)11-34)18-10-33(31-20(18)13-6-7-16(23)17(24)8-13)21(29-12-28)30-14-4-3-5-15(9-14)36-22(25,26)27/h3-9,18,34H,2,10-11H2,1H3,(H,29,30)/t18-/m0/s1
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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
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50181507
PNG
(CHEMBL3818421)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCCC(F)(F)F)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26)
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n/an/a 50n/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))		BDBM283159
PNG
(N-[1-{N′-cyano-N-[3-(trifluoromethoxy)phenyl...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(19(35)11-34)18-10-33(31-20(18)13-6-7-16(23)17(24)8-13)21(29-12-28)30-14-4-3-5-15(9-14)36-22(25,26)27/h3-9,18,34H,2,10-11H2,1H3,(H,29,30)
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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)


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