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Compile Data Set for Download or QSAR

Found 862 hits with Last Name = 'hoelder' and Initial = 's'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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1.42E+3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230937
PNG
(US10188642, Example 63 | US9334286, 63)
Show SMILES COCc1ncc(-c2ccc(Nc3cc4cc(ccc4cn3)-c3cnn(CC(C)(C)O)c3)c(OC)c2)n1C
Show InChI InChI=1S/C29H32N6O3/c1-29(2,36)18-35-16-23(14-32-35)19-6-7-21-13-30-27(12-22(21)10-19)33-24-9-8-20(11-26(24)38-5)25-15-31-28(17-37-4)34(25)3/h6-16,36H,17-18H2,1-5H3,(H,30,33)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230938
PNG
(US10188642, Example 64 | US9334286, 64)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1ncnn1C
Show InChI InChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)31-22-8-7-18(10-23(22)35-4)25-28-16-30-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,31)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230969
PNG
(US10188642, Example 95 | US9334286, 95)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CC2(C1)CCOC2
Show InChI InChI=1S/C30H33N5O4/c1-29(2,37)16-35-15-24(14-32-35)20-4-5-22-13-31-27(12-23(22)10-20)33-25-7-6-21(11-26(25)38-3)28(36)34-17-30(18-34)8-9-39-19-30/h4-7,10-15,37H,8-9,16-19H2,1-3H3,(H,31,33)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230976
PNG
(US10188642, Example 103 | US9334286, 103)
Show SMILES CCOc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C26H28N8O2/c1-5-36-23-10-17(25-32-28-16-33(25)4)6-9-21(23)31-24-11-22-18(12-27-24)7-8-20(30-22)19-13-29-34(14-19)15-26(2,3)35/h6-14,16,35H,5,15H2,1-4H3,(H,27,31)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230978
PNG
(US10188642, Example 105 | US9334286, 105)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C25H26N8O2/c1-25(2,34)14-33-13-18(12-28-33)19-7-6-17-11-26-23(10-21(17)29-19)30-20-8-5-16(9-22(20)35-4)24-31-27-15-32(24)3/h5-13,15,34H,14H2,1-4H3,(H,26,30)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230979
PNG
(US10188642, Example 106 | US9334286, 106)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC2(O)CCC2)c1)-c1cnc(C)n1C
Show InChI InChI=1S/C28H29N7O2/c1-18-29-15-25(34(18)2)19-5-8-23(26(11-19)37-3)33-27-12-24-20(13-30-27)6-7-22(32-24)21-14-31-35(16-21)17-28(36)9-4-10-28/h5-8,11-16,36H,4,9-10,17H2,1-3H3,(H,30,33)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241345
PNG
(US9409907, 189)
Show SMILES CCOc1cc(ccc1Nc1ncc2ccnc(NCC3(C)CCOC3)c2n1)-c1nncn1C
Show InChI InChI=1/C24H28N8O2/c1-4-34-19-11-16(22-31-28-15-32(22)3)5-6-18(19)29-23-26-12-17-7-9-25-21(20(17)30-23)27-13-24(2)8-10-33-14-24/h5-7,9,11-12,15H,4,8,10,13-14H2,1-3H3,(H,25,27)(H,26,29,30)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM229974
PNG
(US10188642, Example 2 | US9334286, 2)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC2CC2)c1)-c1cnc(C)n1C
Show InChI InChI=1S/C28H28N6O/c1-18-29-15-26(33(18)2)21-8-9-25(27(11-21)35-3)32-28-12-23-10-20(6-7-22(23)13-30-28)24-14-31-34(17-24)16-19-4-5-19/h6-15,17,19H,4-5,16H2,1-3H3,(H,30,32)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM323651
PNG
(US10188642, Example 41)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1cncn1C
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241341
PNG
(US9409907, 185)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3(C)CCOC3)c2n1)-c1cnn(C)c1CO
Show InChI InChI=1/C25H29N7O3/c1-25(7-9-35-15-25)14-28-23-22-17(6-8-26-23)11-27-24(31-22)30-19-5-4-16(10-21(19)34-3)18-12-29-32(2)20(18)13-33/h4-6,8,10-12,33H,7,9,13-15H2,1-3H3,(H,26,28)(H,27,30,31)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230969
PNG
(US10188642, Example 95 | US9334286, 95)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CC2(C1)CCOC2
Show InChI InChI=1S/C30H33N5O4/c1-29(2,37)16-35-15-24(14-32-35)20-4-5-22-13-31-27(12-23(22)10-20)33-25-7-6-21(11-26(25)38-3)28(36)34-17-30(18-34)8-9-39-19-30/h4-7,10-15,37H,8-9,16-19H2,1-3H3,(H,31,33)
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n/an/a 1n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230976
PNG
(US10188642, Example 103 | US9334286, 103)
Show SMILES CCOc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C26H28N8O2/c1-5-36-23-10-17(25-32-28-16-33(25)4)6-9-21(23)31-24-11-22-18(12-27-24)7-8-20(30-22)19-13-29-34(14-19)15-26(2,3)35/h6-14,16,35H,5,15H2,1-4H3,(H,27,31)
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n/an/a 1n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230978
PNG
(US10188642, Example 105 | US9334286, 105)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C25H26N8O2/c1-25(2,34)14-33-13-18(12-28-33)19-7-6-17-11-26-23(10-21(17)29-19)30-20-8-5-16(9-22(20)35-4)24-31-27-15-32(24)3/h5-13,15,34H,14H2,1-4H3,(H,26,30)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230979
PNG
(US10188642, Example 106 | US9334286, 106)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC2(O)CCC2)c1)-c1cnc(C)n1C
Show InChI InChI=1S/C28H29N7O2/c1-18-29-15-25(34(18)2)19-5-8-23(26(11-19)37-3)33-27-12-24-20(13-30-27)6-7-22(32-24)21-14-31-35(16-21)17-28(36)9-4-10-28/h5-8,11-16,36H,4,9-10,17H2,1-3H3,(H,30,33)
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n/an/a 1n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM229974
PNG
(US10188642, Example 2 | US9334286, 2)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC2CC2)c1)-c1cnc(C)n1C
Show InChI InChI=1S/C28H28N6O/c1-18-29-15-26(33(18)2)21-8-9-25(27(11-21)35-3)32-28-12-23-10-20(6-7-22(23)13-30-28)24-14-31-34(17-24)16-19-4-5-19/h6-15,17,19H,4-5,16H2,1-3H3,(H,30,32)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230915
PNG
(US9334286, 41)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)30-22-8-7-18(10-23(22)35-4)25-31-28-16-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,30)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230937
PNG
(US10188642, Example 63 | US9334286, 63)
Show SMILES COCc1ncc(-c2ccc(Nc3cc4cc(ccc4cn3)-c3cnn(CC(C)(C)O)c3)c(OC)c2)n1C
Show InChI InChI=1S/C29H32N6O3/c1-29(2,36)18-35-16-23(14-32-35)19-6-7-21-13-30-27(12-22(21)10-19)33-24-9-8-20(11-26(24)38-5)25-15-31-28(17-37-4)34(25)3/h6-16,36H,17-18H2,1-5H3,(H,30,33)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230938
PNG
(US10188642, Example 64 | US9334286, 64)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1ncnn1C
Show InChI InChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)31-22-8-7-18(10-23(22)35-4)25-28-16-30-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,31)
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n/an/a 1n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)


BindingDB Entry DOI: 10.7270/Q2GB22X3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230922
PNG
(US10188642, Example 48 | US9334286, 48)
Show SMILES CCOc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C27H29N7O2/c1-5-36-24-11-19(26-32-29-17-33(26)4)8-9-23(24)31-25-12-21-10-18(6-7-20(21)13-28-25)22-14-30-34(15-22)16-27(2,3)35/h6-15,17,35H,5,16H2,1-4H3,(H,28,31)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230924
PNG
(US10188642, Example 50 | US9334286, 50)
Show SMILES COc1c(Nc2cc3cc(ccc3cn2)-c2cnn(CC(C)(C)O)c2)ccc(-c2cnc(C)n2C)c1F
Show InChI InChI=1S/C28H29FN6O2/c1-17-30-14-24(34(17)4)22-8-9-23(27(37-5)26(22)29)33-25-11-20-10-18(6-7-19(20)12-31-25)21-13-32-35(15-21)16-28(2,3)36/h6-15,36H,16H2,1-5H3,(H,31,33)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230934
PNG
(US10188642, Example 60 | US9334286, 60)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N(C)C
Show InChI InChI=1S/C26H29N5O3/c1-26(2,33)16-31-15-21(14-28-31)17-6-7-19-13-27-24(12-20(19)10-17)29-22-9-8-18(11-23(22)34-5)25(32)30(3)4/h6-15,33H,16H2,1-5H3,(H,27,29)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230935
PNG
(US10188642, Example 61 | US9334286, 61)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)NCCO
Show InChI InChI=1S/C26H29N5O4/c1-26(2,34)16-31-15-21(14-29-31)17-4-5-19-13-28-24(12-20(19)10-17)30-22-7-6-18(11-23(22)35-3)25(33)27-8-9-32/h4-7,10-15,32,34H,8-9,16H2,1-3H3,(H,27,33)(H,28,30)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230939
PNG
(US10188642, Example 65 | US9334286, 65)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C28H31N5O5S/c1-28(2,35)18-33-17-23(16-30-33)19-4-5-21-15-29-26(14-22(21)12-19)31-24-7-6-20(13-25(24)38-3)27(34)32-8-10-39(36,37)11-9-32/h4-7,12-17,35H,8-11,18H2,1-3H3,(H,29,31)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230940
PNG
(US10188642, Example 66 | US9334286, 66)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C29H34N6O3/c1-29(2,37)19-35-18-24(17-31-35)20-5-6-22-16-30-27(15-23(22)13-20)32-25-8-7-21(14-26(25)38-4)28(36)34-11-9-33(3)10-12-34/h5-8,13-18,37H,9-12,19H2,1-4H3,(H,30,32)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230943
PNG
(US10188642, Example 69 | US9334286, 69)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1cnc(C)n1CC(C)(C)O
Show InChI InChI=1S/C31H36N6O3/c1-20-32-16-27(37(20)19-31(4,5)39)22-9-10-26(28(12-22)40-6)35-29-13-24-11-21(7-8-23(24)14-33-29)25-15-34-36(17-25)18-30(2,3)38/h7-17,38-39H,18-19H2,1-6H3,(H,33,35)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM323680
PNG
(US10188642, Example 70)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1cnc2CN(C)CCn12
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230965
PNG
(US10188642, Example 91 | US9334286, 91)
Show SMILES COC1CN(C1)C(=O)c1ccc(Nc2cc3cc(ccc3cn2)-c2cnn(CC(C)(C)O)c2)c(OC(F)F)c1
Show InChI InChI=1S/C28H29F2N5O4/c1-28(2,37)16-35-13-21(12-32-35)17-4-5-19-11-31-25(10-20(19)8-17)33-23-7-6-18(9-24(23)39-27(29)30)26(36)34-14-22(15-34)38-3/h4-13,22,27,37H,14-16H2,1-3H3,(H,31,33)
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Cancer Research Technology Limited

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US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230966
PNG
(US10188642, Example 92 | US9334286, 92)
Show SMILES CCOc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CC(C1)OC
Show InChI InChI=1S/C29H33N5O4/c1-5-38-26-11-20(28(35)33-16-24(17-33)37-4)8-9-25(26)32-27-12-22-10-19(6-7-21(22)13-30-27)23-14-31-34(15-23)18-29(2,3)36/h6-15,24,36H,5,16-18H2,1-4H3,(H,30,32)
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Cancer Research Technology Limited

US Patent




US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230968
PNG
(US10188642, Example 94 | US9334286, 94)
Show SMILES COc1cc(ccc1Nc1cc2cc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)C(=O)N1CCC(CC1)C#N
Show InChI InChI=1S/C30H32N6O3/c1-30(2,38)19-36-18-25(17-33-36)21-4-5-23-16-32-28(14-24(23)12-21)34-26-7-6-22(13-27(26)39-3)29(37)35-10-8-20(15-31)9-11-35/h4-7,12-14,16-18,20,38H,8-11,19H2,1-3H3,(H,32,34)
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Cancer Research Technology Limited

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US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230970
PNG
(US10188642, Example 96 | US9334286, 96)
Show SMILES COC1CN(C1)C(=O)c1ccc(Nc2cc3cc(ccc3cn2)-c2cn(CC(C)(C)O)nn2)c(OC)c1
Show InChI InChI=1S/C27H30N6O4/c1-27(2,35)16-33-15-23(30-31-33)17-5-6-19-12-28-25(11-20(19)9-17)29-22-8-7-18(10-24(22)37-4)26(34)32-13-21(14-32)36-3/h5-12,15,21,35H,13-14,16H2,1-4H3,(H,28,29)
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Cancer Research Technology Limited

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US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230975
PNG
(US10188642, Example 102 | US9334286, 102)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1cnc(C)n1C
Show InChI InChI=1S/C27H29N7O2/c1-17-28-14-24(33(17)4)18-6-9-22(25(10-18)36-5)32-26-11-23-19(12-29-26)7-8-21(31-23)20-13-30-34(15-20)16-27(2,3)35/h6-15,35H,16H2,1-5H3,(H,29,32)
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Cancer Research Technology Limited

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US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230977
PNG
(US10188642, Example 104 | US9334286, 104)
Show SMILES COC1CN(C1)C(=O)c1ccc(Nc2cc3nc(ccc3cn2)-c2cnn(CC(C)(C)O)c2)c(OC)c1
Show InChI InChI=1S/C27H30N6O4/c1-27(2,35)16-33-13-19(12-29-33)21-7-6-18-11-28-25(10-23(18)30-21)31-22-8-5-17(9-24(22)37-4)26(34)32-14-20(15-32)36-3/h5-13,20,35H,14-16H2,1-4H3,(H,28,31)
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Cancer Research Technology Limited

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US Patent US10188642 (2019)


BindingDB Entry DOI: 10.7270/Q2D50Q2N
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241343
PNG
(US9409907, 187)
Show SMILES COCCn1c(C)ncc1-c1ccc(Nc2ncc3ccnc(NCC4(C)CCOC4)c3n2)c(OC)c1
Show InChI InChI=1/C27H33N7O3/c1-18-29-15-22(34(18)10-12-35-3)19-5-6-21(23(13-19)36-4)32-26-30-14-20-7-9-28-25(24(20)33-26)31-16-27(2)8-11-37-17-27/h5-7,9,13-15H,8,10-12,16-17H2,1-4H3,(H,28,31)(H,30,32,33)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241344
PNG
(US9409907, 188)
Show SMILES CCOc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1)-c1nncn1C
Show InChI InChI=1S/C23H28N8O2/c1-6-33-18-11-15(21-30-27-14-31(21)4)7-8-17(18)28-22-25-12-16-9-10-24-20(19(16)29-22)26-13-23(2,3)32-5/h7-12,14H,6,13H2,1-5H3,(H,24,26)(H,25,28,29)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241347
PNG
(US9409907, 191)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3(C)CCOC3)c2n1)-c1cn(C)nc1C
Show InChI InChI=1/C25H29N7O2/c1-16-19(13-32(3)31-16)17-5-6-20(21(11-17)33-4)29-24-27-12-18-7-9-26-23(22(18)30-24)28-14-25(2)8-10-34-15-25/h5-7,9,11-13H,8,10,14-15H2,1-4H3,(H,26,28)(H,27,29,30)
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n/an/a 2n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241360
PNG
(US9409907, 204)
Show SMILES COC(C)(C)CNc1nccc2cnc(Nc3ccc(cc3OC(F)F)-c3cnn(C)c3)nc12
Show InChI InChI=1S/C23H25F2N7O2/c1-23(2,33-4)13-28-20-19-15(7-8-26-20)10-27-22(31-19)30-17-6-5-14(9-18(17)34-21(24)25)16-11-29-32(3)12-16/h5-12,21H,13H2,1-4H3,(H,26,28)(H,27,30,31)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
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