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Patent code US9765058

Compile Data Set for Download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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 (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)

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


(Homo sapiens (Human))
BDBM341153
PNG
(2-[4-chloro-5-cyclopropyl-1-(4-ethoxy-2,6-difluoro...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C24H21ClF2N6O/c1-2-34-16-11-18(26)17(19(27)12-16)13-33-23(14-3-4-14)21(25)22(32-33)24-29-10-7-20(31-24)30-15-5-8-28-9-6-15/h5-12,14H,2-4,13H2,1H3,(H,28,29,30,31)
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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)

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


(Homo sapiens (Human))
BDBM341168
PNG
(US9765058, Example 2-4-3)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(N)=O)n2)c(F)c1
Show InChI InChI=1S/C23H20ClF2N7O3/c1-3-36-12-6-16(25)14(17(26)7-12)10-33-11-15(24)20(32-33)23-29-9-19(35-2)22(31-23)30-18-4-5-28-8-13(18)21(27)34/h4-9,11H,3,10H2,1-2H3,(H2,27,34)(H,28,29,30,31)
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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)

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


(Homo sapiens (Human))
BDBM341152
PNG
(US9765058, Example 2-1-2)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(N)=O)n2)c(F)c1
Show InChI InChI=1S/C25H22ClF2N7O2/c1-2-37-14-9-17(27)16(18(28)10-14)12-35-23(13-3-4-13)21(26)22(34-35)25-31-8-6-20(33-25)32-19-5-7-30-11-15(19)24(29)36/h5-11,13H,2-4,12H2,1H3,(H2,29,36)(H,30,31,32,33)
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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)

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


(Homo sapiens (Human))
BDBM341169
PNG
(US9765058, Example 2-4-4)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
Show InChI InChI=1S/C25H24F3N7O3/c1-5-38-14-8-17(26)16(18(27)9-14)12-35-13(2)21(28)22(34-35)24-31-11-20(37-4)23(33-24)32-19-6-7-30-10-15(19)25(36)29-3/h6-11H,5,12H2,1-4H3,(H,29,36)(H,30,31,32,33)
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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)

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


(Homo sapiens (Human))
BDBM341155
PNG
(US9765058, Example 2-2-3)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C23H21ClF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-13(2)20(24)21(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
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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)

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


(Homo sapiens (Human))
BDBM341170
PNG
(US9765058, Example 2-4-5)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3C(N)=O)n2)c(F)c1
Show InChI InChI=1S/C24H22F3N7O3/c1-4-37-13-7-16(25)15(17(26)8-13)11-34-12(2)20(27)21(33-34)24-30-10-19(36-3)23(32-24)31-18-5-6-29-9-14(18)22(28)35/h5-10H,4,11H2,1-3H3,(H2,28,35)(H,29,30,31,32)
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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)

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


(Homo sapiens (Human))
BDBM341164
PNG
(Preparation of 4-({2-[4-chloro-5-cyclopropyl-1-(4-...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(O)=O)n2)c(F)c1
Show InChI InChI=1S/C25H21ClF2N6O3/c1-2-37-14-9-17(27)16(18(28)10-14)12-34-23(13-3-4-13)21(26)22(33-34)24-30-8-6-20(32-24)31-19-5-7-29-11-15(19)25(35)36/h5-11,13H,2-4,12H2,1H3,(H,35,36)(H,29,30,31,32)
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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)

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


(Homo sapiens (Human))
BDBM341162
PNG
(US9765058, Example 2-2-11)
Show SMILES CCOc1cc(F)c(Cn2nc(c(C)c2Br)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C23H21BrF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-21(24)13(2)20(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
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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)

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


(Homo sapiens (Human))
BDBM341165
PNG
(US9765058, Example 2-3-2 | US9765058, Example 2-4-...)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
Show InChI InChI=1S/C24H22ClF2N7O3/c1-4-37-13-7-17(26)15(18(27)8-13)11-34-12-16(25)21(33-34)23-30-10-20(36-3)22(32-23)31-19-5-6-29-9-14(19)24(35)28-2/h5-10,12H,4,11H2,1-3H3,(H,28,35)(H,29,30,31,32)
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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)

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


(Homo sapiens (Human))
BDBM341165
PNG
(US9765058, Example 2-3-2 | US9765058, Example 2-4-...)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3C(=O)NC)n2)c(F)c1
Show InChI InChI=1S/C24H22ClF2N7O3/c1-4-37-13-7-17(26)15(18(27)8-13)11-34-12-16(25)21(33-34)23-30-10-20(36-3)22(32-23)31-19-5-6-29-9-14(19)24(35)28-2/h5-10,12H,4,11H2,1-3H3,(H,28,35)(H,29,30,31,32)
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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)

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


(Homo sapiens (Human))
BDBM341156
PNG
(US9765058, Example 2-2-4)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Br)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C23H21BrF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-13(2)20(24)21(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
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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)

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


(Homo sapiens (Human))
BDBM341157
PNG
(US9765058, Example 2-2-5)
Show SMILES CCOc1cc(F)c(Cn2cc(Cl)c(n2)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C22H19ClF2N6O2/c1-3-33-14-8-17(24)15(18(25)9-14)11-31-12-16(23)20(30-31)22-27-10-19(32-2)21(29-22)28-13-4-6-26-7-5-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,28,29)
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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)

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


(Homo sapiens (Human))
BDBM341154
PNG
(US9765058, Example 2-2-2)
Show SMILES CCOC(=O)c1cnccc1Nc1ccnc(n1)-c1nn(Cc2c(F)cc(OCC)cc2F)c(C2CC2)c1Cl
Show InChI InChI=1S/C27H25ClF2N6O3/c1-3-38-16-11-19(29)18(20(30)12-16)14-36-25(15-5-6-15)23(28)24(35-36)26-32-10-8-22(34-26)33-21-7-9-31-13-17(21)27(37)39-4-2/h7-13,15H,3-6,14H2,1-2H3,(H,31,32,33,34)
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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)

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


(Homo sapiens (Human))
BDBM341160
PNG
(US9765058, Example 2-2-9)
Show SMILES CCOC(=O)c1cnccc1Nc1nc(ncc1OC)-c1nn(Cc2c(F)cc(OCC)cc2F)c(C)c1F
Show InChI InChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33)
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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)

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


(Homo sapiens (Human))
BDBM341158
PNG
(US9765058, Example 2-2-6)
Show SMILES CCOc1cc(F)c(Cn2nc(c(F)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C23H21F3N6O2/c1-4-34-15-9-17(24)16(18(25)10-15)12-32-13(2)20(26)21(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
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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)

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


(Homo sapiens (Human))
BDBM341166
PNG
(Preparation of 4-({2-[4-chloro-5-cyclopropyl-1-(4-...)
Show SMILES CCOc1cc(F)c(Cn2nc(c(Cl)c2C2CC2)-c2nccc(Nc3ccncc3C(=O)NCCO)n2)c(F)c1
Show InChI InChI=1S/C27H26ClF2N7O3/c1-2-40-16-11-19(29)18(20(30)12-16)14-37-25(15-3-4-15)23(28)24(36-37)26-32-8-6-22(35-26)34-21-5-7-31-13-17(21)27(39)33-9-10-38/h5-8,11-13,15,38H,2-4,9-10,14H2,1H3,(H,33,39)(H,31,32,34,35)
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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)

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


(Homo sapiens (Human))
BDBM341163
PNG
(US9765058, Example 2-2-12)
Show SMILES CCOc1cc(F)c(Cn2nc(c(C)c2C#N)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C24H21F2N7O2/c1-4-35-16-9-18(25)17(19(26)10-16)13-33-20(11-27)14(2)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
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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)

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


(Homo sapiens (Human))
BDBM341161
PNG
(US9765058, Example 2-2-10)
Show SMILES CCOc1cc(F)c(Cn2cc(N(C)C)c(n2)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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UniChem
US Patent
n/an/a 250n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9765058 (2017)

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


(Homo sapiens (Human))
BDBM341159
PNG
(US9765058, Example 2-2-8)
Show SMILES CCOc1cc(F)c(Cn2nc(c(C#N)c2C)-c2ncc(OC)c(Nc3ccncc3)n2)c(F)c1
Show InChI InChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
PDB
MMDB

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n/an/a 3.20E+3n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9765058 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%