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Compile Data Set for Download or QSAR

Found 168 hits Enz. Inhib. hit(s) with Target = 'Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)'   
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 (704-1085)


(Homo sapiens (Human))
BDBM415402
PNG
(Intermediate 1-1-2 | US10428063, Example 2)
Show SMILES O=C1NCCc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1
Show InChI InChI=1S/C18H16N4O/c23-18-15-14(8-11-20-18)22-16(12-6-9-19-10-7-12)17(15)21-13-4-2-1-3-5-13/h1-7,9-10,21-22H,8,11H2,(H,20,23)
PDB

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UniChem
US Patent
n/an/a 7.89n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415417
PNG
(Intermediate 1-2-9 | US10428063, Example 17)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1F
Show InChI InChI=1S/C19H17FN4O/c1-24-10-8-15-16(19(24)25)18(22-12-5-3-2-4-6-12)17(23-15)13-7-9-21-11-14(13)20/h2-7,9,11,22-23H,8,10H2,1H3
PDB

GoogleScholar
UniChem
US Patent
n/an/a 8.70n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415431
PNG
(2-[3-(2-methoxyethoxy)pyridin-4-yl]-5-methyl-3-(ph...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCN(C)C(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C22H24N4O3/c1-26-11-9-17-19(22(26)27)21(24-15-6-4-3-5-7-15)20(25-17)16-8-10-23-14-18(16)29-13-12-28-2/h3-8,10,14,24-25H,9,11-13H2,1-2H3
PDB

GoogleScholar
UniChem
US Patent
n/an/a 9.93n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415406
PNG
(Intermediate 1-1-3 | US10428063, Example 6)
Show SMILES CC(C)(C)OC(=O)N1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1
Show InChI InChI=1S/C23H24N4O3/c1-23(2,3)30-22(29)27-14-11-17-18(21(27)28)20(25-16-7-5-4-6-8-16)19(26-17)15-9-12-24-13-10-15/h4-10,12-13,25-26H,11,14H2,1-3H3
PDB

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UniChem
US Patent
n/an/a 10.9n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415418
PNG
(Example 18 (2-(3-fluoropyridin-4-yl)-3-(phenylamin...)
Show SMILES Fc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C18H15FN4O/c19-13-10-20-8-6-12(13)16-17(22-11-4-2-1-3-5-11)15-14(23-16)7-9-21-18(15)24/h1-6,8,10,22-23H,7,9H2,(H,21,24)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 11.5n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415401
PNG
(Intermediate 1-1-1 (4-hydroxy-6,6-dimethyl-2-oxo-N...)
Show SMILES CC1(C)CC(O)=C(C(=S)Nc2ccccc2)C(=O)N1
Show InChI InChI=1S/C14H16N2O2S/c1-14(2)8-10(17)11(12(18)16-14)13(19)15-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3,(H,15,19)(H,16,18)
PDB

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UniChem
US Patent
n/an/a 11.6n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415420
PNG
(Intermediate 1-1-5 | US10428063, Example 20)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1
Show InChI InChI=1S/C19H18N4O/c1-23-12-9-15-16(19(23)24)18(21-14-5-3-2-4-6-14)17(22-15)13-7-10-20-11-8-13/h2-8,10-11,21-22H,9,12H2,1H3
PDB

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UniChem
US Patent
n/an/a 13.4n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415404
PNG
(Example 4 (1-ethyl-6,6-dimethyl-3-(phenylamino)-2-...)
Show SMILES CCn1c2CC(C)(C)NC(=O)c2c(Nc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C22H24N4O/c1-4-26-17-14-22(2,3)25-21(27)18(17)19(24-16-8-6-5-7-9-16)20(26)15-10-12-23-13-11-15/h5-13,24H,4,14H2,1-3H3,(H,25,27)
PDB

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UniChem
US Patent
n/an/a 14.6n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415424
PNG
(N-{4-[5-methyl-4-oxo-3-(phenylamino)-4,5,6,7-tetra...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C23H23N5O2/c1-28-12-10-17-19(23(28)30)21(25-16-5-3-2-4-6-16)20(26-17)15-9-11-24-18(13-15)27-22(29)14-7-8-14/h2-6,9,11,13-14,25-26H,7-8,10,12H2,1H3,(H,24,27,29)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 15.3n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415412
PNG
(Intermediate 1-2-7 | US10428063, Example 12)
Show SMILES Cc1cc(ccn1)-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C19H18N4O/c1-12-11-13(7-9-20-12)17-18(22-14-5-3-2-4-6-14)16-15(23-17)8-10-21-19(16)24/h2-7,9,11,22-23H,8,10H2,1H3,(H,21,24)
PDB

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UniChem
US Patent
n/an/a 15.4n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415425
PNG
(US10428063, Example 25 | US10428063, Example 40 | ...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccnc(NC(=O)[C@@H]2C[C@@H]2F)c1
Show InChI InChI=1/C23H22FN5O2/c1-29-10-8-17-19(23(29)31)21(26-14-5-3-2-4-6-14)20(27-17)13-7-9-25-18(11-13)28-22(30)15-12-16(15)24/h2-7,9,11,15-16,26-27H,8,10,12H2,1H3,(H,25,28,30)/t15-,16+/s2
PDB

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UniChem
US Patent
n/an/a 17.1n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415414
PNG
(Example 14 (N-{4-[4-oxo-3-(phenylamino)-4,5,6,7-te...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C20H19N5O2/c1-12(26)23-16-11-13(7-9-21-16)18-19(24-14-5-3-2-4-6-14)17-15(25-18)8-10-22-20(17)27/h2-7,9,11,24-25H,8,10H2,1H3,(H,22,27)(H,21,23,26)
PDB

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UniChem
US Patent
n/an/a 18.3n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415416
PNG
(Intermediate 1-2-8 | US10428063, Example 16)
Show SMILES Fc1cnccc1CNC1=C(C(=S)Nc2ccccc2)C(=O)NCC1
Show InChI InChI=1S/C18H17FN4OS/c19-14-11-20-8-6-12(14)10-22-15-7-9-21-17(24)16(15)18(25)23-13-4-2-1-3-5-13/h1-6,8,11,22H,7,9-10H2,(H,21,24)(H,23,25)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 19.1n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415447
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-methoxyethoxy)py...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
Show InChI InChI=1S/C21H21FN4O3/c1-28-9-10-29-17-12-23-7-5-15(17)19-20(25-14-4-2-3-13(22)11-14)18-16(26-19)6-8-24-21(18)27/h2-5,7,11-12,25-26H,6,8-10H2,1H3,(H,24,27)
PDB

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UniChem
US Patent
n/an/a 19.4n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415419
PNG
(Example 19 (1-ethyl-3-{4-[4-oxo-3-(phenylamino)-4,...)
Show SMILES CCNC(=O)Nc1cc(ccn1)-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C21H22N6O2/c1-2-22-21(29)27-16-12-13(8-10-23-16)18-19(25-14-6-4-3-5-7-14)17-15(26-18)9-11-24-20(17)28/h3-8,10,12,25-26H,2,9,11H2,1H3,(H,24,28)(H2,22,23,27,29)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 19.5n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415407
PNG
(Intermediate 1-1-4 | US10428063, Example 7)
Show SMILES Fc1ccc(Nc2c([nH]c3CCNC(=O)c23)-c2ccncc2)cc1
Show InChI InChI=1S/C18H15FN4O/c19-12-1-3-13(4-2-12)22-17-15-14(7-10-21-18(15)24)23-16(17)11-5-8-20-9-6-11/h1-6,8-9,22-23H,7,10H2,(H,21,24)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 19.8n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415427
PNG
(2-[3-(cyclopropylmethoxy)pyridin-4-yl]-5-methyl-3-...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCC1CC1
Show InChI InChI=1S/C23H24N4O2/c1-27-12-10-18-20(23(27)28)22(25-16-5-3-2-4-6-16)21(26-18)17-9-11-24-13-19(17)29-14-15-7-8-15/h2-6,9,11,13,15,25-26H,7-8,10,12,14H2,1H3
PDB

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UniChem
US Patent
n/an/a 21.7n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415434
PNG
(5-methyl-3-(phenylamino)-2-{3-[(3S)-tetrahydrofura...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCC1CCOC1
Show InChI InChI=1/C24H26N4O3/c1-28-11-8-19-21(24(28)29)23(26-17-5-3-2-4-6-17)22(27-19)18-7-10-25-13-20(18)31-15-16-9-12-30-14-16/h2-7,10,13,16,26-27H,8-9,11-12,14-15H2,1H3
PDB

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UniChem
US Patent
n/an/a 22.5n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415423
PNG
(N-{4-[5-methyl-4-oxo-3-(phenylamino)-4,5,6,7-tetra...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccnc(NC(C)=O)c1
Show InChI InChI=1S/C21H21N5O2/c1-13(27)23-17-12-14(8-10-22-17)19-20(24-15-6-4-3-5-7-15)18-16(25-19)9-11-26(2)21(18)28/h3-8,10,12,24-25H,9,11H2,1-2H3,(H,22,23,27)
PDB

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UniChem
US Patent
n/an/a 23.2n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415439
PNG
(2-[3-(cyclopropylmethoxy)pyridin-4-yl]-3-[(3-fluor...)
Show SMILES Fc1cccc(Nc2c([nH]c3CCNC(=O)c23)-c2ccncc2OCC2CC2)c1
Show InChI InChI=1S/C22H21FN4O2/c23-14-2-1-3-15(10-14)26-21-19-17(7-9-25-22(19)28)27-20(21)16-6-8-24-11-18(16)29-12-13-4-5-13/h1-3,6,8,10-11,13,26-27H,4-5,7,9,12H2,(H,25,28)
PDB

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UniChem
US Patent
n/an/a 24.1n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415422
PNG
(2-(3-methoxypyridin-4-yl)-5-methyl-3-(phenylamino)...)
Show SMILES COc1cnccc1-c1[nH]c2CCN(C)C(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C20H20N4O2/c1-24-11-9-15-17(20(24)25)19(22-13-6-4-3-5-7-13)18(23-15)14-8-10-21-12-16(14)26-2/h3-8,10,12,22-23H,9,11H2,1-2H3
PDB

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UniChem
US Patent
n/an/a 26.9n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415445
PNG
(3-[(3,4-difluorophenyl)amino]-2-[3-(2-methoxyethox...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C21H20F2N4O3/c1-29-8-9-30-17-11-24-6-4-13(17)19-20(18-16(27-19)5-7-25-21(18)28)26-12-2-3-14(22)15(23)10-12/h2-4,6,10-11,26-27H,5,7-9H2,1H3,(H,25,28)
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n/an/a 28n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415425
PNG
(US10428063, Example 25 | US10428063, Example 40 | ...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccnc(NC(=O)[C@@H]2C[C@@H]2F)c1
Show InChI InChI=1/C23H22FN5O2/c1-29-10-8-17-19(23(29)31)21(26-14-5-3-2-4-6-14)20(27-17)13-7-9-25-18(11-13)28-22(30)15-12-16(15)24/h2-7,9,11,15-16,26-27H,8,10,12H2,1H3,(H,25,28,30)/t15-,16+/s2
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n/an/a 28.1n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415446
PNG
(3-[(4-fluorophenyl)amino]-2-[3-(2-methoxyethoxy)py...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)cc1
Show InChI InChI=1S/C21H21FN4O3/c1-28-10-11-29-17-12-23-8-6-15(17)19-20(25-14-4-2-13(22)3-5-14)18-16(26-19)7-9-24-21(18)27/h2-6,8,12,25-26H,7,9-11H2,1H3,(H,24,27)
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n/an/a 32.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415436
PNG
(2-(3H-imidazo[4,5-b]pyridin-7-yl)-5-methyl-3-(phen...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccnc2[nH]cnc12
Show InChI InChI=1S/C20H16N6O/c1-26-10-8-14-15(20(26)27)18(24-12-5-3-2-4-6-12)16(25-14)13-7-9-21-19-17(13)22-11-23-19/h2-7,9,11,24H,8,10H2,1H3/b16-13-
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n/an/a 34.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415405
PNG
(Example 5 (1-ethyl-3-(phenylamino)-2-(pyridin-4-yl...)
Show SMILES CCC1C2=C(C(Nc3ccccc3)=C1c1ccncc1)C(=O)NCC2
Show InChI InChI=1S/C21H21N3O/c1-2-16-17-10-13-23-21(25)19(17)20(24-15-6-4-3-5-7-15)18(16)14-8-11-22-12-9-14/h3-9,11-12,16,24H,2,10,13H2,1H3,(H,23,25)
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n/an/a 35.1n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415441
PNG
(2-[3-(2,2-difluoroethoxy)pyridin-4-yl]-3-[(3-fluor...)
Show SMILES FC(F)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
Show InChI InChI=1S/C20H17F3N4O2/c21-11-2-1-3-12(8-11)26-19-17-14(5-7-25-20(17)28)27-18(19)13-4-6-24-9-15(13)29-10-16(22)23/h1-4,6,8-9,16,26-27H,5,7,10H2,(H,25,28)
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n/an/a 36.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415432
PNG
(2-[3-(benzyloxy)pyridin-4-yl]-5-methyl-3-(phenylam...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCc1ccccc1
Show InChI InChI=1S/C26H24N4O2/c1-30-15-13-21-23(26(30)31)25(28-19-10-6-3-7-11-19)24(29-21)20-12-14-27-16-22(20)32-17-18-8-4-2-5-9-18/h2-12,14,16,28-29H,13,15,17H2,1H3
PDB

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n/an/a 41.6n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415426
PNG
(2-[3-(2-hydroxyethoxy)pyridin-4-yl]-5-methyl-3-(ph...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCCO
Show InChI InChI=1S/C21H22N4O3/c1-25-10-8-16-18(21(25)27)20(23-14-5-3-2-4-6-14)19(24-16)15-7-9-22-13-17(15)28-12-11-26/h2-7,9,13,23-24,26H,8,10-12H2,1H3
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n/an/a 47.6n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415428
PNG
(5-methyl-3-(phenylamino)-2-(3-propoxypyridin-4-yl)...)
Show SMILES CCCOc1cnccc1-c1[nH]c2CCN(C)C(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C22H24N4O2/c1-3-13-28-18-14-23-11-9-16(18)20-21(24-15-7-5-4-6-8-15)19-17(25-20)10-12-26(2)22(19)27/h4-9,11,14,24-25H,3,10,12-13H2,1-2H3
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n/an/a 51.6n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415433
PNG
(5-methyl-3-(phenylamino)-2-[3-(3,3,3-trifluoroprop...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCCC(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2/c1-29-11-8-16-18(21(29)30)20(27-14-5-3-2-4-6-14)19(28-16)15-7-10-26-13-17(15)31-12-9-22(23,24)25/h2-7,10,13,27-28H,8-9,11-12H2,1H3
PDB

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n/an/a 51.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415438
PNG
(2-[3-(cyclopropylmethoxy)pyridin-4-yl]-3-[(4-fluor...)
Show SMILES Fc1ccc(Nc2c([nH]c3CCNC(=O)c23)-c2ccncc2OCC2CC2)cc1
Show InChI InChI=1S/C22H21FN4O2/c23-14-3-5-15(6-4-14)26-21-19-17(8-10-25-22(19)28)27-20(21)16-7-9-24-11-18(16)29-12-13-1-2-13/h3-7,9,11,13,26-27H,1-2,8,10,12H2,(H,25,28)
PDB

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n/an/a 56.1n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415437
PNG
(2-[3-(cyclopropylmethoxy)pyridin-4-yl]-3-[(3,4-dif...)
Show SMILES Fc1ccc(Nc2c([nH]c3CCNC(=O)c23)-c2ccncc2OCC2CC2)cc1F
Show InChI InChI=1S/C22H20F2N4O2/c23-15-4-3-13(9-16(15)24)27-21-19-17(6-8-26-22(19)29)28-20(21)14-5-7-25-10-18(14)30-11-12-1-2-12/h3-5,7,9-10,12,27-28H,1-2,6,8,11H2,(H,26,29)
PDB

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n/an/a 59.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415411
PNG
(Example 11 (1-ethyl-3-[(4-fluorophenyl)amino]-2-(p...)
Show SMILES CCn1c2CCNC(=O)c2c(Nc2ccc(F)cc2)c1-c1ccncc1
Show InChI InChI=1S/C20H19FN4O/c1-2-25-16-9-12-23-20(26)17(16)18(19(25)13-7-10-22-11-8-13)24-15-5-3-14(21)4-6-15/h3-8,10-11,24H,2,9,12H2,1H3,(H,23,26)
PDB

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n/an/a 64.5n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415444
PNG
(2-{3-[2-(dimethylamino)ethoxy]pyridin-4-yl}-3-[(4-...)
Show SMILES CN(C)CCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C22H23F2N5O2/c1-29(2)9-10-31-18-12-25-7-5-14(18)20-21(19-17(28-20)6-8-26-22(19)30)27-13-3-4-15(23)16(24)11-13/h3-5,7,11-12,27-28H,6,8-10H2,1-2H3,(H,26,30)
PDB

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n/an/a 69.9n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415429
PNG
(2-[3-(2,2-difluoroethoxy)pyridin-4-yl]-5-methyl-3-...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCC(F)F
Show InChI InChI=1S/C21H20F2N4O2/c1-27-10-8-15-18(21(27)28)20(25-13-5-3-2-4-6-13)19(26-15)14-7-9-24-11-16(14)29-12-17(22)23/h2-7,9,11,17,25-26H,8,10,12H2,1H3
PDB

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n/an/a 70.8n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415415
PNG
(Example 15 (N-{4-[1-ethyl-4-oxo-3-(phenylamino)-4,...)
Show SMILES CCn1c2CCNC(=O)c2c(Nc2ccccc2)c1-c1ccnc(NC(C)=O)c1
Show InChI InChI=1S/C22H23N5O2/c1-3-27-17-10-12-24-22(29)19(17)20(26-16-7-5-4-6-8-16)21(27)15-9-11-23-18(13-15)25-14(2)28/h4-9,11,13,26H,3,10,12H2,1-2H3,(H,24,29)(H,23,25,28)
PDB

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n/an/a 79n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415430
PNG
(5-methyl-3-(phenylamino)-2-[3-(2,2,2-trifluoroetho...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCC(F)(F)F
Show InChI InChI=1S/C21H19F3N4O2/c1-28-10-8-15-17(20(28)29)19(26-13-5-3-2-4-6-13)18(27-15)14-7-9-25-11-16(14)30-12-21(22,23)24/h2-7,9,11,26-27H,8,10,12H2,1H3
PDB

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n/an/a 84.3n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415435
PNG
(2-[3-(3,3-dimethylbutoxy)pyridin-4-yl]-5-methyl-3-...)
Show SMILES CN1CCc2[nH]c(c(Nc3ccccc3)c2C1=O)-c1ccncc1OCCC(C)(C)C
Show InChI InChI=1S/C25H30N4O2/c1-25(2,3)12-15-31-20-16-26-13-10-18(20)22-23(27-17-8-6-5-7-9-17)21-19(28-22)11-14-29(4)24(21)30/h5-10,13,16,27-28H,11-12,14-15H2,1-4H3
PDB

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n/an/a 85.9n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415442
PNG
(2-[3-(2,2-difluoroethoxy)pyridin-4-yl]-3-[(4-fluor...)
Show SMILES FC(F)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)cc1
Show InChI InChI=1S/C20H17F3N4O2/c21-11-1-3-12(4-2-11)26-19-17-14(6-8-25-20(17)28)27-18(19)13-5-7-24-9-15(13)29-10-16(22)23/h1-5,7,9,16,26-27H,6,8,10H2,(H,25,28)
PDB

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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415443
PNG
(2-[3-(2,2-difluoroethoxy)pyridin-4-yl]-3-[(3,4-dif...)
Show SMILES FC(F)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C20H16F4N4O2/c21-12-2-1-10(7-13(12)22)27-19-17-14(4-6-26-20(17)29)28-18(19)11-3-5-25-8-15(11)30-9-16(23)24/h1-3,5,7-8,16,27-28H,4,6,9H2,(H,26,29)
PDB

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n/an/a 136n/an/an/an/an/an/a



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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415408
PNG
(Intermediate 1-2-6 | US10428063, Example 8)
Show SMILES Nc1cc(CNC2=C(C(=S)Nc3ccccc3)C(=O)NCC2)ccn1
Show InChI InChI=1S/C18H19N5OS/c19-15-10-12(6-8-20-15)11-22-14-7-9-21-17(24)16(14)18(25)23-13-4-2-1-3-5-13/h1-6,8,10,22H,7,9,11H2,(H2,19,20)(H,21,24)(H,23,25)
PDB

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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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415421
PNG
(Intermediate 1-2-11 | US10428063, Example 21)
Show SMILES CN1CCC(NCc2ccnc(N)c2)=C(C(=S)Nc2ccccc2)C1=O
Show InChI InChI=1S/C19H21N5OS/c1-24-10-8-15(22-12-13-7-9-21-16(20)11-13)17(19(24)25)18(26)23-14-5-3-2-4-6-14/h2-7,9,11,22H,8,10,12H2,1H3,(H2,20,21)(H,23,26)
PDB

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UniChem
US Patent
n/an/a 170n/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 US10428063 (2019)

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)
PDB

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PC cid
PC sid
UniChem
US Patent
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 (704-1085)


(Homo sapiens (Human))
BDBM415403
PNG
(Intermediate 1-2-3 | US10428063, Example 3)
Show SMILES Cc1cnccc1CNC1=C(C(=S)Nc2ccccc2)C(=O)NCC1
Show InChI InChI=1S/C19H20N4OS/c1-13-11-20-9-7-14(13)12-22-16-8-10-21-18(24)17(16)19(25)23-15-5-3-2-4-6-15/h2-7,9,11,22H,8,10,12H2,1H3,(H,21,24)(H,23,25)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 244n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415410
PNG
((2-methyl-N-{4-[5-(2-methylpropanoyl)-4-oxo-3-(phe...)
Show SMILES CC(C)C(=O)Nc1cc(ccn1)-c1[nH]c2CCN(C(=O)C(C)C)C(=O)c2c1Nc1ccccc1
Show InChI InChI=1S/C26H29N5O3/c1-15(2)24(32)30-20-14-17(10-12-27-20)22-23(28-18-8-6-5-7-9-18)21-19(29-22)11-13-31(26(21)34)25(33)16(3)4/h5-10,12,14-16,28-29H,11,13H2,1-4H3,(H,27,30,32)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 319n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415409
PNG
(Example 9 (1-(2-methoxyethyl)-3-(phenylamino)-2-(p...)
Show SMILES COCCn1c2CCNC(=O)c2c(Nc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C21H22N4O2/c1-27-14-13-25-17-9-12-23-21(26)18(17)19(24-16-5-3-2-4-6-16)20(25)15-7-10-22-11-8-15/h2-8,10-11,24H,9,12-14H2,1H3,(H,23,26)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 354n/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 US10428063 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1 (704-1085)


(Homo sapiens (Human))
BDBM415413
PNG
(Example 13 (1-ethyl-2-(2-methylpyridin-4-yl)-3-(ph...)
Show SMILES CCn1c2CCNC(=O)c2c(Nc2ccccc2)c1-c1ccnc(C)c1
Show InChI InChI=1S/C21H22N4O/c1-3-25-17-10-12-23-21(26)18(17)19(24-16-7-5-4-6-8-16)20(25)15-9-11-22-14(2)13-15/h4-9,11,13,24H,3,10,12H2,1-2H3,(H,23,26)
PDB

GoogleScholar
UniChem
US Patent
n/an/a 972n/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 US10428063 (2019)

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)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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 (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)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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