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Compile Data Set for Download or QSAR

Found 953 hits with Last Name = 'hitchcock' and Initial = 'm'   
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
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259295
PNG
(US9499547, 36)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4c(F)cccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.12,;-5.37,3.35,;-3.88,3.75,;-3.48,2.26,;-4.97,1.87,;-2.15,1.49,;-.81,2.26,;-.81,3.8,;.52,4.57,;1.85,3.8,;3.32,4.28,;4.22,3.03,;3.32,1.79,;4.09,.45,;3.18,-.79,;4.09,-2.04,;3.77,-3.54,;2.31,-4.02,;4.92,-4.57,;6.38,-4.1,;6.7,-2.59,;5.55,-1.56,;5.55,-.02,;1.85,2.26,;.52,1.49,)|
Show InChI InChI=1S/C18H15FN4O2/c19-13-2-1-3-15-12(13)8-16(25-15)14-9-21-17-4-5-18(22-23(14)17)24-11-6-10(20)7-11/h1-5,8-11H,6-7,20H2/t10-,11-
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n/an/a 1n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50134989
PNG
(CHEMBL3746640)
Show SMILES NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31)
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n/an/a 1.80n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of MEK1 in human HeLa-MaTu matched pair cells assessed as reduction in ERK phosphorylation

Bioorg Med Chem Lett 26: 186-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.004
BindingDB Entry DOI: 10.7270/Q26M38NN
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259295
PNG
(US9499547, 36)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4c(F)cccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.12,;-5.37,3.35,;-3.88,3.75,;-3.48,2.26,;-4.97,1.87,;-2.15,1.49,;-.81,2.26,;-.81,3.8,;.52,4.57,;1.85,3.8,;3.32,4.28,;4.22,3.03,;3.32,1.79,;4.09,.45,;3.18,-.79,;4.09,-2.04,;3.77,-3.54,;2.31,-4.02,;4.92,-4.57,;6.38,-4.1,;6.7,-2.59,;5.55,-1.56,;5.55,-.02,;1.85,2.26,;.52,1.49,)|
Show InChI InChI=1S/C18H15FN4O2/c19-13-2-1-3-15-12(13)8-16(25-15)14-9-21-17-4-5-18(22-23(14)17)24-11-6-10(20)7-11/h1-5,8-11H,6-7,20H2/t10-,11-
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n/an/a 2n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415317
PNG
(Preparation of 3-{[2-(hydroxymethyl)phenyl]amino}-...)
Show SMILES CC1(C)Cc2[nH]c(c(Nc3ccccc3CO)c2C(=O)C1)-c1ccncc1
Show InChI InChI=1S/C22H23N3O2/c1-22(2)11-17-19(18(27)12-22)21(20(25-17)14-7-9-23-10-8-14)24-16-6-4-3-5-15(16)13-26/h3-10,24-26H,11-13H2,1-2H3
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n/an/a 2.58n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259297
PNG
(US9499547, 38)
Show SMILES COc1ccc2oc(cc2c1)-c1cnc2ccc(O[C@H]3C[C@H](N)C3)nn12 |r,wU:21.23,wD:19.20,(5.74,-5.84,;4.6,-4.81,;4.92,-3.31,;6.38,-2.83,;6.7,-1.32,;5.55,-.29,;5.55,1.25,;4.09,1.72,;3.18,.48,;4.09,-.77,;3.77,-2.28,;3.32,3.06,;4.22,4.3,;3.32,5.55,;1.85,5.07,;.52,5.84,;-.81,5.07,;-.81,3.53,;-2.15,2.76,;-3.48,3.53,;-3.88,5.02,;-5.37,4.62,;-6.7,5.39,;-4.97,3.13,;.52,2.76,;1.85,3.53,)|
Show InChI InChI=1S/C19H18N4O3/c1-24-13-2-3-16-11(6-13)7-17(26-16)15-10-21-18-4-5-19(22-23(15)18)25-14-8-12(20)9-14/h2-7,10,12,14H,8-9,20H2,1H3/t12-,14-
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n/an/a 3n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259298
PNG
(US9499547, 39)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4cc(F)ccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.88,;-5.37,4.11,;-3.88,4.5,;-3.48,3.02,;-4.97,2.62,;-2.15,2.25,;-.81,3.02,;-.81,4.56,;.52,5.33,;1.85,4.56,;3.32,5.03,;4.22,3.79,;3.32,2.54,;4.09,1.21,;3.18,-.04,;4.09,-1.28,;3.77,-2.79,;4.92,-3.82,;4.6,-5.33,;6.38,-3.34,;6.7,-1.84,;5.55,-.81,;5.55,.73,;1.85,3.02,;.52,2.25,)|
Show InChI InChI=1S/C18H15FN4O2/c19-11-1-2-15-10(5-11)6-16(25-15)14-9-21-17-3-4-18(22-23(14)17)24-13-7-12(20)8-13/h1-6,9,12-13H,7-8,20H2/t12-,13-
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n/an/a 3n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259260
PNG
(US9499547, 1)
Show SMILES COc1cccc2oc(cc12)-c1cnc2ccc(OCCCCN)nn12
Show InChI InChI=1S/C19H20N4O3/c1-24-15-5-4-6-16-13(15)11-17(26-16)14-12-21-18-7-8-19(22-23(14)18)25-10-3-2-9-20/h4-8,11-12H,2-3,9-10,20H2,1H3
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n/an/a 3n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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 3.30n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415374
PNG
(Preparation of 3-{[5-fluoro-2-(hydroxymethyl)pheny...)
Show SMILES CC1(C)Cc2[nH]c(c(Nc3cc(F)ccc3CO)c2C(=O)C1)-c1ccncc1
Show InChI InChI=1S/C22H22FN3O2/c1-22(2)10-17-19(18(28)11-22)21(20(26-17)13-5-7-24-8-6-13)25-16-9-15(23)4-3-14(16)12-27/h3-9,25-27H,10-12H2,1-2H3
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n/an/a 3.35n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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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n/an/a 3.40n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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=1S/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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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415373
PNG
(Preparation of 3-{[3-fluoro-2-(hydroxymethyl)pheny...)
Show SMILES CC1(C)Cc2[nH]c(c(Nc3cccc(F)c3CO)c2C(=O)C1)-c1ccncc1
Show InChI InChI=1S/C22H22FN3O2/c1-22(2)10-17-19(18(28)11-22)21(20(26-17)13-6-8-24-9-7-13)25-16-5-3-4-15(23)14(16)12-27/h3-9,25-27H,10-12H2,1-2H3
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n/an/a 3.45n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415303
PNG
(Intermediate 1-2-69 | US10428044, Example 410)
Show SMILES COCCOc1cnccc1CNC1=C(C(=S)Nc2ccccc2)C(=O)CC(C)(C)C1 |c:14|
Show InChI InChI=1S/C24H29N3O3S/c1-24(2)13-19(26-15-17-9-10-25-16-21(17)30-12-11-29-3)22(20(28)14-24)23(31)27-18-7-5-4-6-8-18/h4-10,16,26H,11-15H2,1-3H3,(H,27,31)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415283
PNG
(Preparation of 1-(1-methyl-1H-pyrazol-4-yl)-3-{4-[...)
Show SMILES Cn1cc(NC(=O)Nc2cc(ccn2)-c2[nH]c3CCCC(=O)c3c2Nc2ccccc2)cn1
Show InChI InChI=1S/C24H23N7O2/c1-31-14-17(13-26-31)28-24(33)30-20-12-15(10-11-25-20)22-23(27-16-6-3-2-4-7-16)21-18(29-22)8-5-9-19(21)32/h2-4,6-7,10-14,27,29H,5,8-9H2,1H3,(H2,25,28,30,33)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259262
PNG
(US9499547, 3)
Show SMILES N[C@H]1C[C@H](C1)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1 |r,wU:3.5,1.0,(-6.7,4.12,;-5.37,3.35,;-3.88,3.75,;-3.48,2.26,;-4.97,1.87,;-2.15,1.49,;-.81,2.26,;-.81,3.8,;.52,4.57,;1.86,3.8,;3.32,4.28,;4.23,3.03,;3.32,1.79,;4.09,.45,;3.18,-.79,;4.09,-2.04,;3.77,-3.54,;4.91,-4.57,;6.38,-4.1,;6.7,-2.59,;5.55,-1.56,;5.55,-.02,;1.86,2.26,;.52,1.49,)|
Show InChI InChI=1S/C18H16N4O2/c19-12-8-13(9-12)23-18-6-5-17-20-10-14(22(17)21-18)16-7-11-3-1-2-4-15(11)24-16/h1-7,10,12-13H,8-9,19H2/t12-,13+
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n/an/a 4n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259279
PNG
(US9499547, 20)
Show SMILES NC[C@H]1CC(C1)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1 |r,wU:2.1,(-6.51,5.2,;-6.51,3.66,;-5.18,2.89,;-3.69,3.28,;-3.29,1.8,;-4.78,1.4,;-1.96,1.03,;-.63,1.8,;-.63,3.34,;.71,4.11,;2.04,3.34,;3.51,3.81,;4.41,2.57,;3.51,1.32,;3.9,-.17,;3,-1.41,;3.9,-2.66,;3.58,-4.17,;4.73,-5.2,;6.19,-4.72,;6.51,-3.21,;5.37,-2.18,;5.37,-.64,;2.04,1.8,;.71,1.03,)|
Show InChI InChI=1S/C19H18N4O2/c20-10-12-7-14(8-12)24-19-6-5-18-21-11-15(23(18)22-19)17-9-13-3-1-2-4-16(13)25-17/h1-6,9,11-12,14H,7-8,10,20H2/t12-,14?
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n/an/a 4n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259296
PNG
(US9499547, 37)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4cc(Cl)ccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.88,;-5.37,4.11,;-3.88,4.5,;-3.48,3.02,;-4.97,2.62,;-2.15,2.25,;-.81,3.02,;-.81,4.56,;.52,5.33,;1.85,4.56,;3.32,5.03,;4.22,3.79,;3.32,2.54,;4.09,1.21,;3.18,-.04,;4.09,-1.28,;3.77,-2.79,;4.92,-3.82,;4.6,-5.33,;6.38,-3.34,;6.7,-1.84,;5.55,-.81,;5.55,.73,;1.85,3.02,;.52,2.25,)|
Show InChI InChI=1S/C18H15ClN4O2/c19-11-1-2-15-10(5-11)6-16(25-15)14-9-21-17-3-4-18(22-23(14)17)24-13-7-12(20)8-13/h1-6,9,12-13H,7-8,20H2/t12-,13-
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n/an/a 4n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM414909
PNG
(Preparation of 3-(phenylamino)-6-(propan-2-yl)-2-(...)
Show SMILES CC(C)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415365
PNG
(Preparation of 1-benzyl-N-{4-[6,6-dimethyl-4-oxo-3...)
Show SMILES CC1(C)Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccnc(NC(=O)c2cnn(Cc3ccccc3)c2)c1
Show InChI InChI=1S/C32H30N6O2/c1-32(2)16-25-28(26(39)17-32)30(35-24-11-7-4-8-12-24)29(36-25)22-13-14-33-27(15-22)37-31(40)23-18-34-38(20-23)19-21-9-5-3-6-10-21/h3-15,18,20,35-36H,16-17,19H2,1-2H3,(H,33,37,40)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415336
PNG
(Preparation of 1-benzyl-N-{4-[4-oxo-3-(phenylamino...)
Show SMILES O=C(Nc1cc(ccn1)-c1[nH]c2CCCC(=O)c2c1Nc1ccccc1)c1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C30H26N6O2/c37-25-13-7-12-24-27(25)29(33-23-10-5-2-6-11-23)28(34-24)21-14-15-31-26(16-21)35-30(38)22-17-32-36(19-22)18-20-8-3-1-4-9-20/h1-6,8-11,14-17,19,33-34H,7,12-13,18H2,(H,31,35,38)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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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n/an/a 4.40n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415357
PNG
(Preparation of N-{4-[4′-oxo-3′-(phenyl...)
Show SMILES O=C(Nc1cc(ccn1)-c1[nH]c2CC3(CC3)CC(=O)c2c1Nc1ccccc1)c1cocn1
Show InChI InChI=1S/C25H21N5O3/c31-19-12-25(7-8-25)11-17-21(19)23(28-16-4-2-1-3-5-16)22(29-17)15-6-9-26-20(10-15)30-24(32)18-13-33-14-27-18/h1-6,9-10,13-14,28-29H,7-8,11-12H2,(H,26,30,32)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415284
PNG
(Preparation of 1-{4-[6,6-dimethyl-4-oxo-3-(phenyla...)
Show SMILES Cn1cc(NC(=O)Nc2cc(ccn2)-c2[nH]c3CC(C)(C)CC(=O)c3c2Nc2ccccc2)cn1
Show InChI InChI=1S/C26H27N7O2/c1-26(2)12-19-22(20(34)13-26)24(29-17-7-5-4-6-8-17)23(31-19)16-9-10-27-21(11-16)32-25(35)30-18-14-28-33(3)15-18/h4-11,14-15,29,31H,12-13H2,1-3H3,(H2,27,30,32,35)
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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 |r|
Show InChI InChI=1S/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-/m1/s1
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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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 |r|
Show InChI InChI=1S/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-/m1/s1
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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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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n/an/a 4.60n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415331
PNG
(2-{[(2-aminopyridin-4-yl)methyl]amino}-4-({[tert-b...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1[nH]c2CC(CCl)CC(=O)c2c1Nc1ccccc1
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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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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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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)


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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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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 |r|
Show InChI InChI=1S/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-/m0/s1
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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
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=1S/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



Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259260
PNG
(US9499547, 1)
Show SMILES COc1cccc2oc(cc12)-c1cnc2ccc(OCCCCN)nn12
Show InChI InChI=1S/C19H20N4O3/c1-24-15-5-4-6-16-13(15)11-17(26-16)14-12-21-18-7-8-19(22-23(14)18)25-10-3-2-9-20/h4-8,11-12H,2-3,9-10,20H2,1H3
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n/an/a 5n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259261
PNG
(US9499547, 2)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.12,;-5.37,3.35,;-3.88,3.75,;-3.48,2.26,;-4.97,1.87,;-2.15,1.49,;-.81,2.26,;-.81,3.8,;.52,4.57,;1.86,3.8,;3.32,4.28,;4.23,3.03,;3.32,1.79,;4.09,.45,;3.18,-.79,;4.09,-2.04,;3.77,-3.54,;4.91,-4.57,;6.38,-4.1,;6.7,-2.59,;5.55,-1.56,;5.55,-.02,;1.86,2.26,;.52,1.49,)|
Show InChI InChI=1S/C18H16N4O2/c19-12-8-13(9-12)23-18-6-5-17-20-10-14(22(17)21-18)16-7-11-3-1-2-4-15(11)24-16/h1-7,10,12-13H,8-9,19H2/t12-,13-
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n/an/a 5n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259263
PNG
(US9499547, 4)
Show SMILES COc1cccc2oc(cc12)-c1cnc2ccc(OCCCN)nn12
Show InChI InChI=1S/C18H18N4O3/c1-23-14-4-2-5-15-12(14)10-16(25-15)13-11-20-17-6-7-18(21-22(13)17)24-9-3-8-19/h2,4-7,10-11H,3,8-9,19H2,1H3
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n/an/a 5n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
A recombinant fusion protein of Glutathione-S-Transferase (GST, N-terminally) and human full-length MKNK1 (amino acids 1-424 and T344D of accession n...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Glutathione S-transferase P/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D]


(Homo sapiens (Human))		BDBM259296
PNG
(US9499547, 37)
Show SMILES N[C@H]1C[C@@H](C1)Oc1ccc2ncc(-c3cc4cc(Cl)ccc4o3)n2n1 |r,wU:1.0,wD:3.5,(-6.7,4.88,;-5.37,4.11,;-3.88,4.5,;-3.48,3.02,;-4.97,2.62,;-2.15,2.25,;-.81,3.02,;-.81,4.56,;.52,5.33,;1.85,4.56,;3.32,5.03,;4.22,3.79,;3.32,2.54,;4.09,1.21,;3.18,-.04,;4.09,-1.28,;3.77,-2.79,;4.92,-3.82,;4.6,-5.33,;6.38,-3.34,;6.7,-1.84,;5.55,-.81,;5.55,.73,;1.85,3.02,;.52,2.25,)|
Show InChI InChI=1S/C18H15ClN4O2/c19-11-1-2-15-10(5-11)6-16(25-15)14-9-21-17-3-4-18(22-23(14)17)24-13-7-12(20)8-13/h1-6,9,12-13H,7-8,20H2/t12-,13-
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n/an/a 5n/an/an/an/a7.522



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

US Patent US9499547 (2016)


BindingDB Entry DOI: 10.7270/Q2736PVK
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415353
PNG
(Preparation of rel-(R,S)-2-fluoro-N-{4-[4′-o...)
Show SMILES CC1(C)Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccnc(NC(=O)[C@H]2C[C@@H]2F)c1 |r|
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n/an/a 5.03n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
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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Johnson & Johnson Pharmaceutical



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

J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415359
PNG
(Preparation of 1-tert-butyl-N-{4-[6,6-dimethyl-4-o...)
Show SMILES CC(C)(C)n1cc(cn1)C(=O)Nc1cc(ccn1)-c1[nH]c2CC(C)(C)CC(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C29H32N6O2/c1-28(2,3)35-17-19(16-31-35)27(37)34-23-13-18(11-12-30-23)25-26(32-20-9-7-6-8-10-20)24-21(33-25)14-29(4,5)15-22(24)36/h6-13,16-17,32-33H,14-15H2,1-5H3,(H,30,34,37)
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n/an/a 5.04n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415330
PNG
(Preparation of 6-(chloromethyl)-3-(phenylamino)-2-...)
Show SMILES ClCC1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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n/an/a 5.05n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM415366
PNG
(Preparation of N-{4-[6,6-dimethyl-4-oxo-3-(phenyla...)
Show SMILES COc1ccc(Cn2cc(cn2)C(=O)Nc2cc(ccn2)-c2[nH]c3CC(C)(C)CC(=O)c3c2Nc2ccccc2)cc1
Show InChI InChI=1S/C33H32N6O3/c1-33(2)16-26-29(27(40)17-33)31(36-24-7-5-4-6-8-24)30(37-26)22-13-14-34-28(15-22)38-32(41)23-18-35-39(20-23)19-21-9-11-25(42-3)12-10-21/h4-15,18,20,36-37H,16-17,19H2,1-3H3,(H,34,38,41)
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n/an/a 5.09n/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 US10428044 (2019)


BindingDB Entry DOI: 10.7270/Q2QF8W7J
More data for this
Ligand-Target Pair
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