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Compile Data Set for Download or QSAR

Found 342 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
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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8n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


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


J Med Chem 59: 4578-600 (2016)


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


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



BAYER Pharma AG

Curated by ChEMBL


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


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM378995
PNG
(Preparation of {3-[({2-[1-(4-ethoxy-2,6-difluorobe...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4(CO)COC4)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C30H28F2N6O4/c1-2-41-20-11-23(31)22(24(32)12-20)14-38-25-6-4-3-5-21(25)27(37-38)29-34-13-26(42-18-30(15-39)16-40-17-30)28(36-29)35-19-7-9-33-10-8-19/h3-13,39H,2,14-18H2,1H3,(H,33,34,35,36)
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n/an/a 2.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378932
PNG
(2-[1-(6-chloro-2- fluoro-3- methoxybenzyl)- 1H-ind...)
Show SMILES COc1ccc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c1F
Show InChI InChI=1S/C25H20F2N6O2/c1-34-20-8-7-18(26)17(22(20)27)14-33-19-6-4-3-5-16(19)23(32-33)25-29-13-21(35-2)24(31-25)30-15-9-11-28-12-10-15/h3-13H,14H2,1-2H3,(H,28,29,30,31)
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n/an/a 2.60n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378915
PNG
(2-[1-(6-chloro-2-fluoro-3-methylbenzyl)-1H-indazol...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(Cl)ccc(C)c2F)c2ccccc12
Show InChI InChI=1S/C25H20ClFN6O/c1-15-7-8-19(26)18(22(15)27)14-33-20-6-4-3-5-17(20)23(32-33)25-29-13-21(34-2)24(31-25)30-16-9-11-28-12-10-16/h3-13H,14H2,1-2H3,(H,28,29,30,31)
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n/an/a 2.60n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379026
PNG
(Preparation of 1-[3,5-difluoro-4-({3-[5-methoxy-4-...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)cc(cc2F)C(C)=O)c2ccccc12
Show InChI InChI=1S/C26H20F2N6O2/c1-15(35)16-11-20(27)19(21(28)12-16)14-34-22-6-4-3-5-18(22)24(33-34)26-30-13-23(36-2)25(32-26)31-17-7-9-29-10-8-17/h3-13H,14H2,1-2H3,(H,29,30,31,32)
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379006
PNG
(US10266548, Example 4-2-1 | {3[({2-[1-(2- fluorobe...)
Show SMILES OCC1(COc2cnc(nc2Nc2ccncc2)-c2nn(Cc3ccccc3F)c3ccccc23)COC1
Show InChI InChI=1S/C28H25FN6O3/c29-22-7-3-1-5-19(22)14-35-23-8-4-2-6-21(23)25(34-35)27-31-13-24(38-18-28(15-36)16-37-17-28)26(33-27)32-20-9-11-30-12-10-20/h1-13,36H,14-18H2,(H,30,31,32,33)
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n/an/a 3.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379042
PNG
(Preparation of 2-({2-[1-(4-ethoxy-2,6-difluorobenz...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCO)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C27H24F2N6O3/c1-2-37-18-13-21(28)20(22(29)14-18)16-35-23-6-4-3-5-19(23)25(34-35)27-31-15-24(38-12-11-36)26(33-27)32-17-7-9-30-10-8-17/h3-10,13-15,36H,2,11-12,16H2,1H3,(H,30,31,32,33)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379108
PNG
(2-[1-(4-ethoxy-2,6- difluorobenzyl)-1H- indazol-3-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CNCCO4)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C30H29F2N7O3/c1-2-40-20-13-24(31)23(25(32)14-20)17-39-26-6-4-3-5-22(26)28(38-39)30-35-16-27(42-18-21-15-34-11-12-41-21)29(37-30)36-19-7-9-33-10-8-19/h3-10,13-14,16,21,34H,2,11-12,15,17-18H2,1H3,(H,33,35,36,37)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379107
PNG
(Preparation of 5-(2-aminoethoxy)-2-[1-(4-ethoxy-2,...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C27H25F2N7O2/c1-2-37-18-13-21(28)20(22(29)14-18)16-36-23-6-4-3-5-19(23)25(35-36)27-32-15-24(38-12-9-30)26(34-27)33-17-7-10-31-11-8-17/h3-8,10-11,13-15H,2,9,12,16,30H2,1H3,(H,31,32,33,34)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379024
PNG
(Preparation of 2-[1-(4-cyclopropyl-2,6-difluoroben...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)cc(cc2F)C2CC2)c2ccccc12
Show InChI InChI=1S/C27H22F2N6O/c1-36-24-14-31-27(33-26(24)32-18-8-10-30-11-9-18)25-19-4-2-3-5-23(19)35(34-25)15-20-21(28)12-17(13-22(20)29)16-6-7-16/h2-5,8-14,16H,6-7,15H2,1H3,(H,30,31,32,33)
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n/an/a 3.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378946
PNG
(2-[1-(2-chloro- 4,5- dimethylbenzyl)- 1H-indazol-3...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2cc(C)c(C)cc2Cl)c2ccccc12
Show InChI InChI=1S/C26H23ClN6O/c1-16-12-18(21(27)13-17(16)2)15-33-22-7-5-4-6-20(22)24(32-33)26-29-14-23(34-3)25(31-26)30-19-8-10-28-11-9-19/h4-14H,15H2,1-3H3,(H,28,29,30,31)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378960
PNG
(2-[1-(2,6- difluoro-3- methoxybenzyl)- 1H-indazol-...)
Show SMILES COc1ccc(F)c(CN(\N=C\c2ncc(OC)c(Nc3ccncc3)n2)c2ccccc2)c1F
Show InChI InChI=1S/C25H22F2N6O2/c1-34-21-9-8-20(26)19(24(21)27)16-33(18-6-4-3-5-7-18)30-15-23-29-14-22(35-2)25(32-23)31-17-10-12-28-13-11-17/h3-15H,16H2,1-2H3,(H,28,29,31,32)/b30-15+
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n/an/a 4.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378973
PNG
(2-[1-(4-ethoxy- 2,6- difluorobenzyl)- 1H-indazol-3...)
Show SMILES CCOc1cc(F)c(Cn2nc(\C(N=C)=N\C(\Nc3ccncc3)=C\OC)c3ccccc23)c(F)c1
Show InChI InChI=1S/C26H24F2N6O2/c1-4-36-18-13-21(27)20(22(28)14-18)15-34-23-8-6-5-7-19(23)25(33-34)26(29-2)32-24(16-35-3)31-17-9-11-30-12-10-17/h5-14,16H,2,4,15H2,1,3H3,(H,30,31)/b24-16+,32-26-
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379040
PNG
(Preparation of (2R)-3-({2-[1-(2-fluorobenzyl)-1H-i...)
Show SMILES OC[C@@H](O)COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/s2
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379040
PNG
(Preparation of (2R)-3-({2-[1-(2-fluorobenzyl)-1H-i...)
Show SMILES OC[C@@H](O)COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/s2
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378991
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C25H20F2N6O2/c1-2-35-16-11-19(26)18(20(27)12-16)14-33-21-6-4-3-5-17(21)23(32-33)25-29-13-22(34)24(31-25)30-15-7-9-28-10-8-15/h3-13,34H,2,14H2,1H3,(H,28,29,30,31)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379045
PNG
(4-({2-[1-(2- fluorobenzyl)- 1H-indazol-3-yl]- 5-(2...)
Show SMILES CNC(=O)c1cnccc1Nc1nc(ncc1OCCO)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1S/C27H24FN7O3/c1-29-27(37)19-14-30-11-10-21(19)32-25-23(38-13-12-36)15-31-26(33-25)24-18-7-3-5-9-22(18)35(34-24)16-17-6-2-4-8-20(17)28/h2-11,14-15,36H,12-13,16H2,1H3,(H,29,37)(H,30,31,32,33)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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
Show InChI InChI=1S/C26H24ClF2N7O2/c1-3-38-15-10-18(28)17(19(29)11-15)13-36-24(14-4-5-14)22(27)23(35-36)25-32-9-7-21(34-25)33-20-6-8-31-12-16(20)26(37)30-2/h6-12,14H,3-5,13H2,1-2H3,(H,30,37)(H,31,32,33,34)
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n/an/a 4.70n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In a typical assay 11 different concentrations of each compound (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1.7 μ...


US Patent US9765058 (2017)


Article DOI: 10.1016/j.bmc.2005.11.005
BindingDB Entry DOI: 10.7270/Q2JQ1347
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM378980
PNG
(2-[1-(2-chloro-4- methoxybenzyl)- 1H-indazol-3-yl]...)
Show SMILES COc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C25H21ClN6O2/c1-33-18-8-7-16(20(26)13-18)15-32-21-6-4-3-5-19(21)23(31-32)25-28-14-22(34-2)24(30-25)29-17-9-11-27-12-10-17/h3-14H,15H2,1-2H3,(H,27,28,29,30)
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n/an/a 4.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378982
PNG
(2-[1-(2,6- difluorobenzyl)- 1H-indazol-3-yl]- 5-me...)
Show SMILES COc1cnc(nc1)-c1nn(Cc2c(F)cccc2F)c2ccccc12
Show InChI InChI=1S/C19H14F2N4O/c1-26-12-9-22-19(23-10-12)18-13-5-2-3-8-17(13)25(24-18)11-14-15(20)6-4-7-16(14)21/h2-10H,11H2,1H3
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n/an/a 4.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379041
PNG
((2S)-3-({2-[1-(2- fluorobenzyl)- 1H-indazol-3-yl]-...)
Show SMILES OC[C@H](O)COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/s2
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n/an/a 4.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379103
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
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n/an/a 4.91n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379085
PNG
(4-({2-[1-(2,6- difluoro-4- hydroxybenzyl)-1H- inda...)
Show SMILES COc1cnc(nc1Nc1ccncc1C(N)=O)-c1nn(Cc2c(F)cc(O)cc2F)c2ccccc12
Show InChI InChI=1S/C25H19F2N7O3/c1-37-21-11-30-25(32-24(21)31-19-6-7-29-10-15(19)23(28)36)22-14-4-2-3-5-20(14)34(33-22)12-16-17(26)8-13(35)9-18(16)27/h2-11,35H,12H2,1H3,(H2,28,36)(H,29,30,31,32)
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n/an/a 5.03n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379021
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C25H20F2N6O/c1-2-34-17-13-20(26)19(21(27)14-17)15-33-22-6-4-3-5-18(22)24(32-33)25-29-12-9-23(31-25)30-16-7-10-28-11-8-16/h3-14H,2,15H2,1H3,(H,28,29,30,31)
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n/an/a 5.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379049
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C26H22F2N6O2/c1-3-36-17-12-20(27)19(21(28)13-17)15-34-22-7-5-4-6-18(22)24(33-34)26-30-14-23(35-2)25(32-26)31-16-8-10-29-11-9-16/h4-14H,3,15H2,1-2H3,(H,29,30,31,32)
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n/an/a 5.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379019
PNG
(1-({2-[1-(4- ethoxy-2,6- difluorobenzyl)- 1H-indaz...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(O)CN4CCCCC4)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C33H35F2N7O3/c1-2-44-24-16-27(34)26(28(35)17-24)20-42-29-9-5-4-8-25(29)31(40-42)33-37-18-30(32(39-33)38-22-10-12-36-13-11-22)45-21-23(43)19-41-14-6-3-7-15-41/h4-5,8-13,16-18,23,43H,2-3,6-7,14-15,19-21H2,1H3,(H,36,37,38,39)
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n/an/a 5.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379083
PNG
(4-({5-methoxy-2-[1- (4-propylbenzyl)- 1H-indazol-3...)
Show SMILES CCCc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)c3ccccc23)cc1
Show InChI InChI=1S/C28H27N7O2/c1-3-6-18-9-11-19(12-10-18)17-35-23-8-5-4-7-20(23)25(34-35)28-31-16-24(37-2)27(33-28)32-22-13-14-30-15-21(22)26(29)36/h4-5,7-16H,3,6,17H2,1-2H3,(H2,29,36)(H,30,31,32,33)
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n/an/a 5.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379041
PNG
((2S)-3-({2-[1-(2- fluorobenzyl)- 1H-indazol-3-yl]-...)
Show SMILES OC[C@H](O)COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/s2
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n/an/a 5.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378971
PNG
(2-[1-(2,6- difluoro-3- methylbenzyl)- 1H-indazol-3...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)ccc(C)c2F)c2ccccc12
Show InChI InChI=1S/C25H20F2N6O/c1-15-7-8-19(26)18(22(15)27)14-33-20-6-4-3-5-17(20)23(32-33)25-29-13-21(34-2)24(31-25)30-16-9-11-28-12-10-16/h3-13H,14H2,1-2H3,(H,28,29,30,31)
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n/an/a 5.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378958
PNG
(2-{1-[4- (difluoro- methoxy)-2,6- difluorobenzyl]-...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)cc(OC(F)F)cc2F)c2ccccc12
Show InChI InChI=1S/C25H18F4N6O2/c1-36-21-12-31-24(33-23(21)32-14-6-8-30-9-7-14)22-16-4-2-3-5-20(16)35(34-22)13-17-18(26)10-15(11-19(17)27)37-25(28)29/h2-12,25H,13H2,1H3,(H,30,31,32,33)
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n/an/a 5.60n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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
Show InChI InChI=1S/C24H21ClF2N6O/c1-2-34-16-11-18(26)17(19(27)12-16)13-33-23(14-3-4-14)21(25)22(32-33)24-29-10-7-20(31-24)30-15-5-8-28-9-6-15/h5-12,14H,2-4,13H2,1H3,(H,28,29,30,31)
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n/an/a 5.60n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In a typical assay 11 different concentrations of each compound (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1.7 μ...


US Patent US9765058 (2017)


Article DOI: 10.1016/j.bmc.2005.11.005
BindingDB Entry DOI: 10.7270/Q2JQ1347
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM379042
PNG
(Preparation of 2-({2-[1-(4-ethoxy-2,6-difluorobenz...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCO)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C27H24F2N6O3/c1-2-37-18-13-21(28)20(22(29)14-18)16-35-23-6-4-3-5-19(23)25(34-35)27-31-15-24(38-12-11-36)26(33-27)32-17-7-9-30-10-8-17/h3-10,13-15,36H,2,11-12,16H2,1H3,(H,30,31,32,33)
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n/an/a 5.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379106
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)(=O)=O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C28H26F2N6O4S/c1-3-39-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(40-12-13-41(2,37)38)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
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n/an/a 5.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379004
PNG
(US10266548, Example 4-18 | US10266548, Example 4-2...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@@H]4CCC(=O)N4)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C30H27F2N7O3/c1-2-41-20-13-23(31)22(24(32)14-20)16-39-25-6-4-3-5-21(25)28(38-39)30-34-15-26(42-17-19-7-8-27(40)35-19)29(37-30)36-18-9-11-33-12-10-18/h3-6,9-15,19H,2,7-8,16-17H2,1H3,(H,35,40)(H,33,34,36,37)/t19-/s2
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n/an/a 5.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379004
PNG
(US10266548, Example 4-18 | US10266548, Example 4-2...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@@H]4CCC(=O)N4)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C30H27F2N7O3/c1-2-41-20-13-23(31)22(24(32)14-20)16-39-25-6-4-3-5-21(25)28(38-39)30-34-15-26(42-17-19-7-8-27(40)35-19)29(37-30)36-18-9-11-33-12-10-18/h3-6,9-15,19H,2,7-8,16-17H2,1H3,(H,35,40)(H,33,34,36,37)/t19-/s2
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379103
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
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n/an/a 6.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379103
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
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n/an/a 6.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379064
PNG
(({2-[1-(4-ethoxy- 2,6- difluorobenzyl)- 1H-indazol...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(O)=O)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C27H22F2N6O4/c1-2-38-17-11-20(28)19(21(29)12-17)14-35-22-6-4-3-5-18(22)25(34-35)27-31-13-23(39-15-24(36)37)26(33-27)32-16-7-9-30-10-8-16/h3-13H,2,14-15H2,1H3,(H,36,37)(H,30,31,32,33)
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n/an/a 6.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379046
PNG
(4-({2-[1-(2- fluorobenzyl)- 1H-indazol-3-yl]- 5-(2...)
Show SMILES NC(=O)c1cnccc1Nc1nc(ncc1OCCO)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1S/C26H22FN7O3/c27-19-7-3-1-5-16(19)15-34-21-8-4-2-6-17(21)23(33-34)26-30-14-22(37-12-11-35)25(32-26)31-20-9-10-29-13-18(20)24(28)36/h1-10,13-14,35H,11-12,15H2,(H2,28,36)(H,29,30,31,32)
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n/an/a 6.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378985
PNG
(2-[1-(2,3- difluoro-4- methylbenzyl)- 1H-indazol-3...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccc(C)c(F)c2F)c2ccccc12
Show InChI InChI=1S/C25H20F2N6O/c1-15-7-8-16(22(27)21(15)26)14-33-19-6-4-3-5-18(19)23(32-33)25-29-13-20(34-2)24(31-25)30-17-9-11-28-12-10-17/h3-13H,14H2,1-2H3,(H,28,29,30,31)
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n/an/a 6.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378917
PNG
(2-[1-(2- chlorobenzyl)- 1H-indazol-3-yl]- 5-methox...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2Cl)c2ccccc12
Show InChI InChI=1S/C24H19ClN6O/c1-32-21-14-27-24(29-23(21)28-17-10-12-26-13-11-17)22-18-7-3-5-9-20(18)31(30-22)15-16-6-2-4-8-19(16)25/h2-14H,15H2,1H3,(H,26,27,28,29)
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n/an/a 6.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378988
PNG
(2-[1-(2,6- dichlorobenzyl)- 1H-indazol-3-yl]- 5-me...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C24H18Cl2N6O/c1-33-21-13-28-24(30-23(21)29-15-9-11-27-12-10-15)22-16-5-2-3-8-20(16)32(31-22)14-17-18(25)6-4-7-19(17)26/h2-13H,14H2,1H3,(H,27,28,29,30)
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n/an/a 6.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379112
PNG
(Preparation of 2-[1-(4-ethoxy-2,6-difluorobenzyl)-...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c(C)cccc23)c(F)c1
Show InChI InChI=1S/C27H24F2N6O2/c1-4-37-18-12-20(28)19(21(29)13-18)15-35-22-7-5-6-16(2)24(22)25(34-35)27-31-14-23(36-3)26(33-27)32-17-8-10-30-11-9-17/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)
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n/an/a 6.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378919
PNG
(US10266548, Example 2-11-1 | methyl 3-chloro- 4-({...)
Show SMILES COC(=O)c1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C26H21ClN6O3/c1-35-22-14-29-25(31-24(22)30-18-9-11-28-12-10-18)23-19-5-3-4-6-21(19)33(32-23)15-17-8-7-16(13-20(17)27)26(34)36-2/h3-14H,15H2,1-2H3,(H,28,29,30,31)
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n/an/a 7.10n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379043
PNG
(2-({2-[1-(2- fluorobenzyl)- 1H-indazol-3-yl]- 4-(p...)
Show SMILES OCCOc1cnc(nc1Nc1ccncc1)-c1nn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1S/C25H21FN6O2/c26-20-7-3-1-5-17(20)16-32-21-8-4-2-6-19(21)23(31-32)25-28-15-22(34-14-13-33)24(30-25)29-18-9-11-27-12-10-18/h1-12,15,33H,13-14,16H2,(H,27,28,29,30)
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n/an/a 7.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378921
PNG
(2-[1-(4-bromo- 2,6- difluorobenzyl)- 1H-indazol-3-...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)cc(Br)cc2F)c2ccccc12
Show InChI InChI=1S/C24H17BrF2N6O/c1-34-21-12-29-24(31-23(21)30-15-6-8-28-9-7-15)22-16-4-2-3-5-20(16)33(32-22)13-17-18(26)10-14(25)11-19(17)27/h2-12H,13H2,1H3,(H,28,29,30,31)
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n/an/a 7.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM378988
PNG
(2-[1-(2,6- dichlorobenzyl)- 1H-indazol-3-yl]- 5-me...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C24H18Cl2N6O/c1-33-21-13-28-24(30-23(21)29-15-9-11-27-12-10-15)22-16-5-2-3-8-20(16)32(31-22)14-17-18(25)6-4-7-19(17)26/h2-13H,14H2,1H3,(H,27,28,29,30)
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Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379003
PNG
(2-[2-({2-[1-(4- ethoxy-2,6- difluorobenzyl)- 1H-in...)
Show SMILES CCOc1cc(F)c(Cn2nc(-c3ncc(OCCOCCO)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
Show InChI InChI=1S/C29H28F2N6O4/c1-2-40-20-15-23(30)22(24(31)16-20)18-37-25-6-4-3-5-21(25)27(36-37)29-33-17-26(41-14-13-39-12-11-38)28(35-29)34-19-7-9-32-10-8-19/h3-10,15-17,38H,2,11-14,18H2,1H3,(H,32,33,34,35)
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n/an/a 7.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

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


(Homo sapiens (Human))
BDBM379025
PNG
(2-(1-{2,6-difluoro- 4-[(1E)-prop-1-en- 1-yl]benzyl...)
Show SMILES COc1cnc(nc1Nc1ccncc1)-c1nn(Cc2c(F)cc(\C=C\C)cc2F)c2ccccc12
Show InChI InChI=1S/C27H22F2N6O/c1-3-6-17-13-21(28)20(22(29)14-17)16-35-23-8-5-4-7-19(23)25(34-35)27-31-15-24(36-2)26(33-27)32-18-9-11-30-12-10-18/h3-15H,16H2,1-2H3,(H,30,31,32,33)/b6-3+
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n/an/a 7.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10266548 (2019)

More data for this
Ligand-Target Pair
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