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Compile Data Set for Download or QSAR

Found 140 hits Enz. Inhib. hit(s) with Target = 'Mitotic checkpoint serine/threonine-protein kinase BUB1'   
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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
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


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50011201
PNG
(CHEMBL3260326)
Show SMILES CCOc1cc(F)c(Cn2nc(c3CCCc23)-c2ncc(OCC3(CO)COC3)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C29H30F2N6O4/c1-2-40-19-10-22(30)21(23(31)11-19)13-37-24-5-3-4-20(24)26(36-37)28-33-12-25(41-17-29(14-38)15-39-16-29)27(35-28)34-18-6-8-32-9-7-18/h6-12,38H,2-5,13-17H2,1H3,(H,32,33,34,35)
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n/an/a 6n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50011202
PNG
(CHEMBL3260325)
Show SMILES CCOc1cc(F)c(Cn2nc(c3CCCc23)-c2ncc(OCCN(C)C)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C28H31F2N7O2/c1-4-38-19-14-22(29)21(23(30)15-19)17-37-24-7-5-6-20(24)26(35-37)28-32-16-25(39-13-12-36(2)3)27(34-28)33-18-8-10-31-11-9-18/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,31,32,33,34)
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n/an/a 9n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50011188
PNG
(CHEMBL3260329)
Show SMILES CS(=O)(=O)CCOc1cnc(nc1Nc1ccncc1C(N)=O)-c1nn(Cc2ccccc2F)c2CCCc12
Show InChI InChI=1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
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n/an/a 30n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162190
PNG
(US9682995, 89)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2nc3cccnc3s2)cn1
Show InChI InChI=1S/C17H14N6O2S2/c1-9-13(14(24)20-10-5-6-12(25-2)19-8-10)16(27-23-9)22-17-21-11-4-3-7-18-15(11)26-17/h3-8H,1-2H3,(H,20,24)(H,21,22)
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n/an/a 210n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50011200
PNG
(CHEMBL3260327)
Show SMILES CCOC(=O)c1cnccc1Nc1nc(ncc1Oc1ccccc1C(=O)OCC)-c1nn(Cc2ccccc2F)c2CCCc12
Show InChI InChI=1S/C34H31FN6O5/c1-3-44-33(42)23-11-6-8-15-28(23)46-29-19-37-32(39-31(29)38-26-16-17-36-18-24(26)34(43)45-4-2)30-22-12-9-14-27(22)41(40-30)20-21-10-5-7-13-25(21)35/h5-8,10-11,13,15-19H,3-4,9,12,14,20H2,1-2H3,(H,36,37,38,39)
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n/an/a 500n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162171
PNG
(US9682995, 70)
Show SMILES CNC(=O)c1cncc(Nc2snc(C)c2C(=O)Nc2ccc(F)c(F)c2)n1
Show InChI InChI=1S/C17H14F2N6O2S/c1-8-14(16(27)22-9-3-4-10(18)11(19)5-9)17(28-25-8)24-13-7-21-6-12(23-13)15(26)20-2/h3-7H,1-2H3,(H,20,26)(H,22,27)(H,23,24)
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n/an/a 1.70E+3n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50011189
PNG
(CHEMBL3260328)
Show SMILES NC(=O)c1cnccc1N(CCO)c1nc(ncc1OCCO)-c1nn(Cc2ccccc2F)c2CCCc12
Show InChI InChI=1S/C27H28FN7O4/c28-20-6-2-1-4-17(20)16-35-22-7-3-5-18(22)24(33-35)26-31-15-23(39-13-12-37)27(32-26)34(10-11-36)21-8-9-30-14-19(21)25(29)38/h1-2,4,6,8-9,14-15,36-37H,3,5,7,10-13,16H2,(H2,29,38)
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n/an/a 2.00E+3n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1021/ml5000492
BindingDB Entry DOI: 10.7270/Q2XG9SN8
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162106
PNG
(US9682995, 24)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2nccnc2C#N)cn1
Show InChI InChI=1S/C16H13N7O2S/c1-9-13(15(24)21-10-3-4-12(25-2)20-8-10)16(26-23-9)22-14-11(7-17)18-5-6-19-14/h3-6,8H,1-2H3,(H,19,22)(H,21,24)
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n/an/a 3.10E+3n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162088
PNG
(US9682995, 11)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nc2ccccc2o1
Show InChI InChI=1S/C20H18N4O2S/c1-3-13-8-4-5-9-14(13)21-18(25)17-12(2)24-27-19(17)23-20-22-15-10-6-7-11-16(15)26-20/h4-11H,3H2,1-2H3,(H,21,25)(H,22,23)
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n/an/a 3.80E+3n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162174
PNG
(US9682995, 73)
Show SMILES CCNC(=O)c1cncc(Nc2snc(C)c2C(=O)Nc2ccc(F)c(F)c2)n1
Show InChI InChI=1S/C18H16F2N6O2S/c1-3-22-16(27)13-7-21-8-14(24-13)25-18-15(9(2)26-29-18)17(28)23-10-4-5-11(19)12(20)6-10/h4-8H,3H2,1-2H3,(H,22,27)(H,23,28)(H,24,25)
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n/an/a 6.20E+3n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162093
PNG
(US9682995, 14)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nc2ccccc2s1
Show InChI InChI=1S/C20H18N4OS2/c1-3-13-8-4-5-9-14(13)21-18(25)17-12(2)24-27-19(17)23-20-22-15-10-6-7-11-16(15)26-20/h4-11H,3H2,1-2H3,(H,21,25)(H,22,23)
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n/an/a 8.59E+3n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50343559
PNG
(1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of BUB1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 2969-74 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of BUB1


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50048374
PNG
(CHEMBL3310151)
Show SMILES CN1CCN(CC1)c1cc(F)c2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C22H22FN7O2/c1-28-4-6-29(7-5-28)14-10-15(23)20-16(11-14)25-19(30-21(20)26-22(24)27-30)9-13-2-3-17-18(8-13)32-12-31-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,24,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)


Article DOI: 10.1016/j.bmc.2014.05.056
BindingDB Entry DOI: 10.7270/Q2S46TMD
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50048365
PNG
(CHEMBL3309998)
Show SMILES Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)


Article DOI: 10.1016/j.bmc.2014.05.056
BindingDB Entry DOI: 10.7270/Q2S46TMD
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50048364
PNG
(CHEMBL3309997)
Show SMILES OCCCNc1ccc2c3ncnn3c(nc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2
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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)


Article DOI: 10.1016/j.bmc.2014.05.056
BindingDB Entry DOI: 10.7270/Q2S46TMD
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50048362
PNG
(CHEMBL3309995)
Show SMILES Nc1nc2c3ccc(N)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H14N6O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8,18H2,(H2,19,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)


Article DOI: 10.1016/j.bmc.2014.05.056
BindingDB Entry DOI: 10.7270/Q2S46TMD
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50048357
PNG
(CHEMBL3309990)
Show SMILES Nc1nc2c3c(F)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)


Article DOI: 10.1016/j.bmc.2014.05.056
BindingDB Entry DOI: 10.7270/Q2S46TMD
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50021618
PNG
(CHEMBL3297762 | US9145418, 2)
Show SMILES CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1
Show InChI InChI=1S/C28H38ClN5O2/c1-32-10-12-33(13-11-32)19-25(20-6-3-2-4-7-20)31-27(35)16-24-17-30-28(36)26-15-22(18-34(24)26)21-8-5-9-23(29)14-21/h5,8-9,14-15,18,20,24-25H,2-4,6-7,10-13,16-17,19H2,1H3,(H,30,36)(H,31,35)/t24-,25+/m0/s1
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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 21: 7364-80 (2013)


Article DOI: 10.1016/j.bmc.2013.09.054
BindingDB Entry DOI: 10.7270/Q23F4R7S
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50021626
PNG
(CHEMBL3298400)
Show SMILES CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(cn12)-c1ccsc1
Show InChI InChI=1S/C18H23N3O2S/c1-18(2,3)11-20-16(22)7-14-8-19-17(23)15-6-13(9-21(14)15)12-4-5-24-10-12/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,23)(H,20,22)
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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 21: 7364-80 (2013)


Article DOI: 10.1016/j.bmc.2013.09.054
BindingDB Entry DOI: 10.7270/Q23F4R7S
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human BUB1


J Med Chem 58: 6875-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of BUB1


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens)
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of BUB1


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162163
PNG
(US9682995, 64)
Show SMILES Cc1nsc(Nc2cncc(n2)-n2cccn2)c1C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C18H13F2N7OS/c1-10-16(17(28)23-11-3-4-12(19)13(20)7-11)18(29-26-10)25-14-8-21-9-15(24-14)27-6-2-5-22-27/h2-9H,1H3,(H,23,28)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162183
PNG
(US9682995, 82)
Show SMILES Cc1nsc(Nc2cncc(n2)C(F)(F)F)c1C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F5N5OS/c1-7-13(14(27)23-8-2-3-9(17)10(18)4-8)15(28-26-7)25-12-6-22-5-11(24-12)16(19,20)21/h2-6H,1H3,(H,23,27)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162188
PNG
(US9682995, 87)
Show SMILES COc1ccc2nc(Nc3snc(C)c3C(=O)Nc3ccc(OC)nc3)sc2c1
Show InChI InChI=1S/C19H17N5O3S2/c1-10-16(17(25)21-11-4-7-15(27-3)20-9-11)18(29-24-10)23-19-22-13-6-5-12(26-2)8-14(13)28-19/h4-9H,1-3H3,(H,21,25)(H,22,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162189
PNG
(US9682995, 88)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2nc3ccc(F)cc3s2)cn1
Show InChI InChI=1S/C18H14FN5O2S2/c1-9-15(16(25)21-11-4-6-14(26-2)20-8-11)17(28-24-9)23-18-22-12-5-3-10(19)7-13(12)27-18/h3-8H,1-2H3,(H,21,25)(H,22,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162101
PNG
(US9682995, 20)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cnc2cc(F)ccc2n1
Show InChI InChI=1S/C21H18FN5OS/c1-3-13-6-4-5-7-15(13)25-20(28)19-12(2)27-29-21(19)26-18-11-23-17-10-14(22)8-9-16(17)24-18/h4-11H,3H2,1-2H3,(H,24,26)(H,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162102
PNG
(US9682995, 21)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nc2ccccc2nc1C
Show InChI InChI=1S/C22H21N5OS/c1-4-15-9-5-6-10-16(15)25-21(28)19-13(2)27-29-22(19)26-20-14(3)23-17-11-7-8-12-18(17)24-20/h5-12H,4H2,1-3H3,(H,24,26)(H,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162103
PNG
(US9682995, 22)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3cccc(C)c3n2)cn1
Show InChI InChI=1S/C20H18N6O2S/c1-11-5-4-6-14-18(11)24-15(10-21-14)25-20-17(12(2)26-29-20)19(27)23-13-7-8-16(28-3)22-9-13/h4-10H,1-3H3,(H,23,27)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162105
PNG
(US9682995, 23)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3cc(Cl)ccc3n2)cn1
Show InChI InChI=1S/C19H15ClN6O2S/c1-10-17(18(27)23-12-4-6-16(28-2)22-8-12)19(29-26-10)25-15-9-21-14-7-11(20)3-5-13(14)24-15/h3-9H,1-2H3,(H,23,27)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162108
PNG
(US9682995, 25)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cc(ccn2)C#N)cn1
Show InChI InChI=1S/C17H14N6O2S/c1-10-15(16(24)21-12-3-4-14(25-2)20-9-12)17(26-23-10)22-13-7-11(8-18)5-6-19-13/h3-7,9H,1-2H3,(H,19,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162109
PNG
(US9682995, 26)
Show SMILES CCOC(=O)c1sc(Nc2snc(C)c2C(=O)Nc2ccccc2CC)nc1C
Show InChI InChI=1S/C20H22N4O3S2/c1-5-13-9-7-8-10-14(13)22-17(25)15-11(3)24-29-18(15)23-20-21-12(4)16(28-20)19(26)27-6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162110
PNG
(US9682995, 27)
Show SMILES Cc1nsc(Nc2cc(ccn2)C#N)c1C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C17H11F2N5OS/c1-9-15(16(25)22-11-2-3-12(18)13(19)7-11)17(26-24-9)23-14-6-10(8-20)4-5-21-14/h2-7H,1H3,(H,21,23)(H,22,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162111
PNG
(US9682995, 28)
Show SMILES Cc1nsc(Nc2ccc(cn2)C#N)c1C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C17H11F2N5OS/c1-9-15(16(25)22-11-3-4-12(18)13(19)6-11)17(26-24-9)23-14-5-2-10(7-20)8-21-14/h2-6,8H,1H3,(H,21,23)(H,22,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162114
PNG
(US9682995, 29)
Show SMILES CCOC(=O)c1cnc(Nc2snc(C)c2C(=O)Nc2ccc(OC)nc2)s1
Show InChI InChI=1S/C17H17N5O4S2/c1-4-26-16(24)11-8-19-17(27-11)21-15-13(9(2)22-28-15)14(23)20-10-5-6-12(25-3)18-7-10/h5-8H,4H2,1-3H3,(H,19,21)(H,20,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162115
PNG
(US9682995, 30)
Show SMILES CCOC(=O)c1sc(Nc2snc(C)c2C(=O)Nc2ccc(OC)nc2)nc1C
Show InChI InChI=1S/C18H19N5O4S2/c1-5-27-17(25)14-10(3)20-18(28-14)22-16-13(9(2)23-29-16)15(24)21-11-6-7-12(26-4)19-8-11/h6-8H,5H2,1-4H3,(H,20,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162116
PNG
(US9682995, 31)
Show SMILES COC(=O)c1ccc(Nc2snc(C)c2C(=O)Nc2ccc(OC)nc2)nc1
Show InChI InChI=1S/C18H17N5O4S/c1-10-15(16(24)21-12-5-7-14(26-2)20-9-12)17(28-23-10)22-13-6-4-11(8-19-13)18(25)27-3/h4-9H,1-3H3,(H,19,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162117
PNG
(US9682995, 32)
Show SMILES COC(=O)c1cnc(Nc2snc(C)c2C(=O)Nc2ccc(OC)nc2)cn1
Show InChI InChI=1S/C17H16N6O4S/c1-9-14(15(24)21-10-4-5-13(26-2)20-6-10)16(28-23-9)22-12-8-18-11(7-19-12)17(25)27-3/h4-8H,1-3H3,(H,19,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162118
PNG
(US9682995, 33)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cnc2cccc(C)c2n1
Show InChI InChI=1S/C22H21N5OS/c1-4-15-9-5-6-10-16(15)24-21(28)19-14(3)27-29-22(19)26-18-12-23-17-11-7-8-13(2)20(17)25-18/h5-12H,4H2,1-3H3,(H,24,28)(H,25,26)
PDB

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n/an/a>2.00E+4n/an/an/an/a8.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162119
PNG
(US9682995, 34)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nccnc1C#N
Show InChI InChI=1S/C18H16N6OS/c1-3-12-6-4-5-7-13(12)22-17(25)15-11(2)24-26-18(15)23-16-14(10-19)20-8-9-21-16/h4-9H,3H2,1-2H3,(H,21,23)(H,22,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162121
PNG
(US9682995, 35)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nc(C)nc2ccccc12
Show InChI InChI=1S/C22H21N5OS/c1-4-15-9-5-7-11-17(15)25-21(28)19-13(2)27-29-22(19)26-20-16-10-6-8-12-18(16)23-14(3)24-20/h5-12H,4H2,1-3H3,(H,25,28)(H,23,24,26)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162125
PNG
(US9682995, 37)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cccc(n2)C#N)cn1
Show InChI InChI=1S/C17H14N6O2S/c1-10-15(16(24)21-12-6-7-14(25-2)19-9-12)17(26-23-10)22-13-5-3-4-11(8-18)20-13/h3-7,9H,1-2H3,(H,20,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162126
PNG
(US9682995, 38)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nc(C)nc2sccc12
Show InChI InChI=1S/C20H19N5OS2/c1-4-13-7-5-6-8-15(13)23-18(26)16-11(2)25-28-20(16)24-17-14-9-10-27-19(14)22-12(3)21-17/h5-10H,4H2,1-3H3,(H,23,26)(H,21,22,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162131
PNG
(US9682995, 39)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2ccc(cn2)C#N)cn1
Show InChI InChI=1S/C17H14N6O2S/c1-10-15(16(24)21-12-4-6-14(25-2)20-9-12)17(26-23-10)22-13-5-3-11(7-18)8-19-13/h3-6,8-9H,1-2H3,(H,19,22)(H,21,24)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162132
PNG
(US9682995, 40)
Show SMILES Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(Cl)c(F)c1
Show InChI InChI=1S/C19H13ClFN5OS/c1-10-17(18(27)23-11-6-7-12(20)13(21)8-11)19(28-26-10)25-16-9-22-14-4-2-3-5-15(14)24-16/h2-9H,1H3,(H,23,27)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162133
PNG
(US9682995, 41)
Show SMILES CCc1ccccc1NC(=O)c1c(C)nsc1Nc1cnc2ccc(Cl)cc2n1
Show InChI InChI=1S/C21H18ClN5OS/c1-3-13-6-4-5-7-15(13)25-20(28)19-12(2)27-29-21(19)26-18-11-23-16-9-8-14(22)10-17(16)24-18/h4-11H,3H2,1-2H3,(H,24,26)(H,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162134
PNG
(US9682995, 42)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3ccc(Cl)cc3n2)cn1
Show InChI InChI=1S/C19H15ClN6O2S/c1-10-17(18(27)23-12-4-6-16(28-2)22-8-12)19(29-26-10)25-15-9-21-13-5-3-11(20)7-14(13)24-15/h3-9H,1-2H3,(H,23,27)(H,24,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (human))
BDBM162135
PNG
(US9682995, 43)
Show SMILES COc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3c(F)c(F)ccc3n2)cn1
Show InChI InChI=1S/C19H14F2N6O2S/c1-9-15(18(28)24-10-3-6-14(29-2)22-7-10)19(30-27-9)26-13-8-23-17-12(25-13)5-4-11(20)16(17)21/h3-8H,1-2H3,(H,24,28)(H,25,26)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant fusion proteins of GST and human CDK2 and of GST and human CycE, expressed in insect cells (Sf9) and purified by Glutathion-Sepharose aff...


US Patent US9682995 (2017)


BindingDB Entry DOI: 10.7270/Q2WH2N5Q
More data for this
Ligand-Target Pair
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