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Compile Data Set for Download or QSAR

Found 131 hits with Last Name = 'fernandez-montalvan' and Initial = 'ae'   
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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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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341151
PNG
(4-({2-[4-chloro-5-cyclopropyl-1-(4-ethoxy-2,6-difl...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(=O)NC)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341153
PNG
(2-[4-chloro-5-cyclopropyl-1-(4-ethoxy-2,6-difluoro...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341168
PNG
(US9765058, Example 2-4-3)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(N)=O)n2)c(F)c1
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US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341152
PNG
(US9765058, Example 2-1-2)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(N)=O)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341169
PNG
(US9765058, Example 2-4-4)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

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)
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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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341155
PNG
(US9765058, Example 2-2-3)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
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US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341164
PNG
(Preparation of 4-({2-[4-chloro-5-cyclopropyl-1-(4-...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(O)=O)n2)c(F)c1
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US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341170
PNG
(US9765058, Example 2-4-5)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3C(N)=O)n2)c(F)c1
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US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341162
PNG
(US9765058, Example 2-2-11)
Show SMILES CCOc1cc(F)c(Cn2nc(c(C)c2Br)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341165
PNG
(US9765058, Example 2-3-2 | US9765058, Example 2-4-...)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
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US Patent




US Patent US9765058 (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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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)
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341165
PNG
(US9765058, Example 2-3-2 | US9765058, Example 2-4-...)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
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n/an/a 18n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (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 |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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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329774
PNG
(Preparation of (−)-(4R)-6-(4-chlorophenyl)-1...)
Show SMILES Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1 |r,t:7|
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341156
PNG
(US9765058, Example 2-2-4)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Br)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

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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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329771
PNG
(Preparation of (−)-6-[(4R)-4-chlorophenyl]-1...)
Show SMILES Cc1noc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)n1 |r,t:7|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329749
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES CCNC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329738
PNG
(Preparation of ethyl (−)-(4R)-[6-(4-chloroph...)
Show SMILES CCOC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
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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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))
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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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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341157
PNG
(US9765058, Example 2-2-5)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341154
PNG
(US9765058, Example 2-2-2)
Show SMILES CCOC(=O)c1cnccc1Nc1ccnc(n1)-c1nn(Cc2c(F)cc(OCC)cc2F)c(C2CC2)c1Cl
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US Patent




US Patent US9765058 (2017)

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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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329751
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@@H](CC(=O)N3CCOCC3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:16|
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341160
PNG
(US9765058, Example 2-2-9)
Show SMILES CCOC(=O)c1cnccc1Nc1nc(ncc1OC)-c1nn(Cc2c(F)cc(OCC)cc2F)c(C)c1F
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329776
PNG
(Preparation of N′-acetyl-2-[(4R)-6-(4-chloro...)
Show SMILES CC(=O)NNC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:9|
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329775
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(5-m...)
Show SMILES Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1 |t:7|
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329762
PNG
(Preparation of 1-{[6-(4-chlorophenyl)-1-methyl-4H-...)
Show SMILES Cc1nnc2C(CC(=O)N3CCC(=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |t:16|
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341158
PNG
(US9765058, Example 2-2-6)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

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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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329783
PNG
(Preparation of 6-(4-chlorophenyl)-8-methoxy-1-meth...)
Show SMILES COc1ccc-2c(c1)C(=CC(Cc1nnc(C)o1)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:9|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329781
PNG
(Preparation of (−)-(4R)-6-(4-chlorophenyl)-1...)
Show SMILES Cc1nnc2[C@@H](Cc3nnc(o3)-c3cccnc3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:20|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329778
PNG
(Preparation of (+)-(4R)-6-(4-chlorophenyl)-1-methy...)
Show SMILES Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)s1 |r,t:7|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329773
PNG
(Preparation of (−)-(4R)-6-(4-Chlorophenyl)-4...)
Show SMILES Cc1nnc2[C@@H](Cc3nc(no3)C3CC3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:17|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329755
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@H](CC(=O)N3CC4(CCS4(=O)=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:20|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent




US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM341166
PNG
(Preparation of 4-({2-[4-chloro-5-cyclopropyl-1-(4-...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(=O)NCCO)n2)c(F)c1
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Bayer Pharma Aktiengesellschaft

US Patent




US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (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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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ...


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))
BDBM50181511
PNG
(CHEMBL3819343)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(OC(F)F)cc1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-3-5-15(23)6-4-14)22(27-13-26)28-16-7-9-17(10-8-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)
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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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181509
PNG
(CHEMBL3817930)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(F)c(Cl)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1/C21H19Cl2FN6O2/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)27-15-7-8-17(24)16(23)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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181512
PNG
(CHEMBL3819277 | US10023539, Example WO 2006/07235...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)
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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
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180970
PNG
(CHEMBL3819554)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1/C22H22Cl2N6O3/c1-3-29(20(32)12-31)19-11-30(28-21(19)14-7-8-17(23)18(24)9-14)22(26-13-25)27-15-5-4-6-16(10-15)33-2/h4-10,19,31H,3,11-12H2,1-2H3,(H,26,27)/t19-/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
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 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
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