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Compile Data Set for Download or QSAR

Found 162 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 |r,c:6|
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)


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=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)


BindingDB Entry DOI: 10.7270/Q2RN39S5
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 |c:10|
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n/an/a 0n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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Bayer Pharma Aktiengesellschaft

US Patent




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 |r,w:3.2,c:6|
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n/an/a 2.64n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 5.55n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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n/an/a 6.65n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 9.09n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |w:3.2,c:6|
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n/an/a 9.98n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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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)


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|
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n/an/a 12.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,w:3.2,c:6|
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n/an/a 13n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,c:6|
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n/an/a 13.2n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,c:6|
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n/an/a 13.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 15n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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)


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 |w:3.2,c:6|
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n/an/a 15.8n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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=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)


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|
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n/an/a 19.2n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |w:3.2,c:6|
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n/an/a 21.3n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 22.9n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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n/an/a 23.6n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 26.1n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,c:6|
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)


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|
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n/an/a 27.7n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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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Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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




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 |c:6|
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n/an/a 28.7n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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=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)


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=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)


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 |c:6|
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Bayer Pharma Aktiengesellschaft

US Patent




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 |w:3.2,c:6|
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n/an/a 30.6n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,w:9.8,c:12|
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n/an/a 32n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 35.6n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |r,w:9.8,c:12|
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n/an/a 37.2n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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|
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n/an/a 37.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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=1/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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Bayer Pharma Aktiengesellschaft

US Patent




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))
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=1/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-/s2
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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)


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=1/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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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


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|
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n/an/a 40.7n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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=1/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-/s2
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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)


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|
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n/an/a 44.1n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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 |c:6|
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 46.7n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
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=1/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-/s2
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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)


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=1/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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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


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|
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Bayer Pharma Aktiengesellschaft

US Patent




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))
BDBM50181513
PNG
(CHEMBL3819237)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1/C21H19Cl3N6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-16(23)17(24)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283179
PNG
(N-[1-{N′-cyano-N-[3-(2,2,2-trifluoroethyl)ph...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(CC(F)(F)F)c1)=N/C#N)C(=O)CO |c:6|
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n/an/a 53n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
BDBM283156
PNG
(N-[1-{N′-cyano-N-[2-fluoro-3-(trifluorometho...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1F)=N/C#N)C(=O)CO |c:6|
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n/an/a 54.1n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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))
BDBM283168
PNG
(Rac-N-[1-(N′-cyano-N-{3-[2-(dimethylamino)et...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OCCN(C)C)c1)=N/C#N)C(=O)CN |w:3.2,c:6|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 59.5n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent




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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