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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Mitotic checkpoint serine/threonine-protein kinase BUB1'   
Target
(Institution)
LigandTarget
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
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
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
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
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
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
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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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)

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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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)

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)

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)

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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Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BUB1 (unknown origin)


Bioorg Med Chem 22: 4135-50 (2014)

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)

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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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 21: 7364-80 (2013)

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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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of BUB1


J Med Chem 53: 2171-87 (2010)

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)

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)

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)

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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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)

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


(Homo sapiens)
BDBM50076185
PNG
(CHEMBL3416026 | US9290481, 1.1)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cccc3cc[nH]c23)n1
Show InChI InChI=1/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/s2
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n/an/an/a 240n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to human BUB1


J Med Chem 58: 1950-63 (2015)

More data for this
Ligand-Target Pair