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Compile Data Set for Download or QSAR

Found 1082 hits of ic50 data for polymerid = 50004757   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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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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))		BDBM367598
PNG
(US10227299, Example 288)
Show SMILES C=CCC1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |w:3.2|
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367317
PNG
(Methyl (6RS)-4-oxo-3-(phenylamino)-2-(pyridin-4-yl...)
Show SMILES COC(=O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
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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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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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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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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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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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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM395282
PNG
(N-{4-[[(4aR,5aR) or (4aS,5aS)]-3-Anilino-5a-methyl...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2c(F)cccc2F)c1 |r|
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n/an/a 4n/an/an/an/an/an/a



GSK



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

Bioorg Med Chem Lett 19: 3674-8 (2009)


BindingDB Entry DOI: 10.7270/Q2NZ89ZG
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367367
PNG
(N-Methyl-4-oxo-3-(phenylamino)-N-propyl-2-(pyridin...)
Show SMILES CCCN(C)C(=O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367368
PNG
(N,N-Dimethyl-4-oxo-3-(phenylamino)-2-(pyridin-4-yl...)
Show SMILES CN(C)C(=O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367372
PNG
((6RS)-6-[(Ethylsulfanyl)methyl]-3-(phenylamino)-2-...)
Show SMILES CCSCC1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |w:4.3|
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367593
PNG
(US10227299, Example 283)
Show SMILES CC(C)(O)[C@@H]1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |r|
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n/an/a 4n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM395252
PNG
((4aS,5aS or 4aR,5aR)-3-(Phenylamino)-2-(pyridin-4-...)
Show SMILES O=C1[C@H]2C[C@H]2Cc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1 |r|
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n/an/a 4n/an/an/an/an/an/a



GSK



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

Bioorg Med Chem Lett 19: 3674-8 (2009)


BindingDB Entry DOI: 10.7270/Q2NZ89ZG
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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n/an/a 4.04n/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))		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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n/an/a 4.23n/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))		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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n/an/a 4.49n/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))		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))		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))		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))		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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n/an/a 4.61n/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))		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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n/an/a 4.70n/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))		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))		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))		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))		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))		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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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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM395280
PNG
(N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-Methyl-4-oxo-3-(p...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2cc[nH]n2)c1 |r|
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n/an/a 5n/an/an/an/an/an/a



GSK



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

Bioorg Med Chem Lett 19: 3674-8 (2009)


BindingDB Entry DOI: 10.7270/Q2NZ89ZG
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367507
PNG
((6RS)-2-2-[(4-Fluorobenzoyl)amino]pyridin-4-yl-N,N...)
Show SMILES CN(C)C(=O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccnc(NC(=O)c2ccc(F)cc2)c1 |w:5.4|
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367371
PNG
((6RS)-3-(Phenylamino)-6-[(propan-2-ylsulfanyl)meth...)
Show SMILES CC(C)SCC1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |w:5.4|
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367349
PNG
((6RS)-6-Ethenyl-3-(phenylamino)-2-(pyridin-4-yl)-1...)
Show SMILES C=CC1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367592
PNG
(US10227299, Example 282)
Show SMILES CC(C)(O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |w:4.3|
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367590
PNG
(US10227299, Example 280)
Show SMILES CN(C)C(=O)[C@H]1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1F |r|
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367472
PNG
(Methyl (6RS)-2-[3-(2-methoxyethoxy)pyridin-4-yl]-4...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CC(CC(=O)c2c1Nc1ccccc1)C(=O)OC
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n/an/a 5n/an/an/an/an/an/a



Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM367412
PNG
((6RS)—N-Methyl-N-(2-methylpropyl)-4-oxo-3-(ph...)
Show SMILES CC(C)CN(C)C(=O)C1Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccncc1 |w:6.7|
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Pfizer



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: 1377-84 (2008)


BindingDB Entry DOI: 10.7270/Q2QN6931
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM395255
PNG
((4aR,5aR or 4aS,5aS)-5a-Methyl-3-(phenylamino)-2-(...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccncc1 |r|
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n/an/a 5n/an/an/an/an/an/a



GSK



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

Bioorg Med Chem Lett 19: 3674-8 (2009)


BindingDB Entry DOI: 10.7270/Q2NZ89ZG
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))		BDBM50011209
PNG
(CHEMBL3260324)
Show SMILES CCOc1cc(F)c(Cn2nc(c3CCCc23)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C25H24F2N6O2/c1-3-35-16-11-19(26)18(20(27)12-16)14-33-21-6-4-5-17(21)23(32-33)25-29-13-22(34-2)24(31-25)30-15-7-9-28-10-8-15/h7-13H,3-6,14H2,1-2H3,(H,28,29,30,31)
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n/an/a 5n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Bub1 kinase (unknown origin) by TR-FRET kinase assay

ACS Med Chem Lett 5: 280-1 (2014)


Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
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