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Compile Data Set for Download or QSAR

Found 570 hits with Last Name = 'schulze' and Initial = 'v'   
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))
BDBM228350
PNG
(US9555022, Example 04.18)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)N1CCN(C)CC1
Show InChI InChI=1S/C32H32FN7O2/c1-38-15-17-39(18-16-38)27-12-13-28(29(19-27)42-2)35-32-36-30-14-9-25(21-40(30)37-32)23-5-7-24(8-6-23)31(41)34-20-22-3-10-26(33)11-4-22/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,41)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228351
PNG
(US9555022, Example 04.19)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)N1CCN(CC1)C(C)(C)C
Show InChI InChI=1S/C35H38FN7O2/c1-35(2,3)42-19-17-41(18-20-42)29-14-15-30(31(21-29)45-4)38-34-39-32-16-11-27(23-43(32)40-34)25-7-9-26(10-8-25)33(44)37-22-24-5-12-28(36)13-6-24/h5-16,21,23H,17-20,22H2,1-4H3,(H,37,44)(H,38,40)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228352
PNG
(US9555022, Example 04.20)
Show SMILES Fc1ccc(CNC(=O)c2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4F)C(=O)N4CC5(COC5)C4)nn3c2)cc1
Show InChI InChI=1S/C32H26F2N6O3/c33-25-9-1-20(2-10-25)14-35-29(41)22-5-3-21(4-6-22)24-8-12-28-37-31(38-40(28)15-24)36-27-11-7-23(13-26(27)34)30(42)39-16-32(17-39)18-43-19-32/h1-13,15H,14,16-19H2,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228353
PNG
(US9555022, Example 04.21)
Show SMILES Fc1ccc(CNC(=O)c2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4F)C(=O)N4CCOCC4)nn3c2)cc1
Show InChI InChI=1S/C31H26F2N6O3/c32-25-9-1-20(2-10-25)18-34-29(40)22-5-3-21(4-6-22)24-8-12-28-36-31(37-39(28)19-24)35-27-11-7-23(17-26(27)33)30(41)38-13-15-42-16-14-38/h1-12,17,19H,13-16,18H2,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228354
PNG
(US9555022, Example 04.22)
Show SMILES FC(F)COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C33H29F3N6O4/c34-26-9-1-21(2-10-26)18-37-31(43)23-5-3-22(4-6-23)25-8-12-30-39-33(40-42(30)19-25)38-27-11-7-24(17-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,17,19,29H,13-16,18,20H2,(H,37,43)(H,38,40)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228356
PNG
(US9555022, Example 04.23)
Show SMILES Fc1ccc(CNC(=O)c2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4C(F)(F)F)C(=O)N4CCOCC4)nn3c2)cc1
Show InChI InChI=1S/C32H26F4N6O3/c33-25-9-1-20(2-10-25)18-37-29(43)22-5-3-21(4-6-22)24-8-12-28-39-31(40-42(28)19-24)38-27-11-7-23(17-26(27)32(34,35)36)30(44)41-13-15-45-16-14-41/h1-12,17,19H,13-16,18H2,(H,37,43)(H,38,40)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228357
PNG
(US9555022, Example 04.24)
Show SMILES COc1cc(CN2CCN(C)CC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C33H34FN7O2/c1-39-15-17-40(18-16-39)21-24-5-13-29(30(19-24)43-2)36-33-37-31-14-10-27(22-41(31)38-33)25-6-8-26(9-7-25)32(42)35-20-23-3-11-28(34)12-4-23/h3-14,19,22H,15-18,20-21H2,1-2H3,(H,35,42)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228358
PNG
(US9555022, Example 04.25)
Show SMILES COc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C32H31FN6O3/c1-41-29-18-23(20-38-14-16-42-17-15-38)4-12-28(29)35-32-36-30-13-9-26(21-39(30)37-32)24-5-7-25(8-6-24)31(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,21H,14-17,19-20H2,1H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228359
PNG
(US9555022, Example 04.26)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C33H33FN6O3/c1-39-17-15-27(16-18-39)43-28-12-13-29(30(19-28)42-2)36-33-37-31-14-9-25(21-40(31)38-33)23-5-7-24(8-6-23)32(41)35-20-22-3-10-26(34)11-4-22/h3-14,19,21,27H,15-18,20H2,1-2H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228360
PNG
(US9555022, Example 04.27)
Show SMILES CSc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C33H33FN6O2S/c1-39-17-15-27(16-18-39)42-28-12-13-29(30(19-28)43-2)36-33-37-31-14-9-25(21-40(31)38-33)23-5-7-24(8-6-23)32(41)35-20-22-3-10-26(34)11-4-22/h3-14,19,21,27H,15-18,20H2,1-2H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228362
PNG
(US9555022, Example 04.28)
Show SMILES Cc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1
Show InChI InChI=1S/C33H29FN6O3/c1-21-14-25(31(42)39-17-33(18-39)19-43-20-33)8-12-28(21)36-32-37-29-13-9-26(16-40(29)38-32)23-4-6-24(7-5-23)30(41)35-15-22-2-10-27(34)11-3-22/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228363
PNG
(US9555022, Example 04.29)
Show SMILES Cc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H29FN6O3/c1-21-18-25(31(41)38-14-16-42-17-15-38)8-12-28(21)35-32-36-29-13-9-26(20-39(29)37-32)23-4-6-24(7-5-23)30(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228365
PNG
(US9555022, Example 04.30)
Show SMILES Fc1ccc(CNC(=O)c2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OC(F)(F)F)C(=O)N4CC5(COC5)C4)nn3c2)cc1
Show InChI InChI=1S/C33H26F4N6O4/c34-25-9-1-20(2-10-25)14-38-29(44)22-5-3-21(4-6-22)24-8-12-28-40-31(41-43(28)15-24)39-26-11-7-23(13-27(26)47-33(35,36)37)30(45)42-16-32(17-42)18-46-19-32/h1-13,15H,14,16-19H2,(H,38,44)(H,39,41)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228366
PNG
(US9555022, Example 04.31)
Show SMILES Fc1ccc(CNC(=O)c2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OC(F)(F)F)C(=O)N4CCOCC4)nn3c2)cc1
Show InChI InChI=1S/C32H26F4N6O4/c33-25-9-1-20(2-10-25)18-37-29(43)22-5-3-21(4-6-22)24-8-12-28-39-31(40-42(28)19-24)38-26-11-7-23(17-27(26)46-32(34,35)36)30(44)41-13-15-45-16-14-41/h1-12,17,19H,13-16,18H2,(H,37,43)(H,38,40)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228367
PNG
(US9555022, Example 04.32)
Show SMILES COc1ccc(cc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H29FN6O4/c1-42-28-12-8-24(31(41)38-14-16-43-17-15-38)18-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228368
PNG
(US9555022, Example 04.33)
Show SMILES Cc1nc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)N1CCOCC1
Show InChI InChI=1S/C30H28FN7O2/c1-20-26(11-13-27(33-20)37-14-16-40-17-15-37)34-30-35-28-12-8-24(19-38(28)36-30)22-4-6-23(7-5-22)29(39)32-18-21-2-9-25(31)10-3-21/h2-13,19H,14-18H2,1H3,(H,32,39)(H,34,36)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228369
PNG
(US9555022, Example 04.34)
Show SMILES Cc1nc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)N1CCCC1
Show InChI InChI=1S/C30H28FN7O/c1-20-26(13-15-27(33-20)37-16-2-3-17-37)34-30-35-28-14-10-24(19-38(28)36-30)22-6-8-23(9-7-22)29(39)32-18-21-4-11-25(31)12-5-21/h4-15,19H,2-3,16-18H2,1H3,(H,32,39)(H,34,36)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228370
PNG
(US9555022, Example 04.35)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC(F)C1
Show InChI InChI=1S/C31H26F2N6O3/c1-42-27-14-22(30(41)38-17-25(33)18-38)8-12-26(27)35-31-36-28-13-9-23(16-39(28)37-31)20-4-6-21(7-5-20)29(40)34-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228371
PNG
(US9555022, Example 05.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H29ClN6O4/c1-42-28-18-24(31(41)38-14-16-43-17-15-38)8-12-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228372
PNG
(US9555022, Example 05.02)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(C)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C33H32N6O4/c1-22-3-5-23(6-4-22)20-34-31(40)25-9-7-24(8-10-25)27-12-14-30-36-33(37-39(30)21-27)35-28-13-11-26(19-29(28)42-2)32(41)38-15-17-43-18-16-38/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228373
PNG
(US9555022, Example 06.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(F)c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H28F2N6O4/c1-43-28-17-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-25(26(34)16-21)30(41)35-18-20-2-7-24(33)8-3-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228377
PNG
(US9555022, Example 06.02)
Show SMILES COc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(F)c1
Show InChI InChI=1S/C32H30F2N6O3/c1-42-29-16-22(19-39-12-14-43-15-13-39)4-10-28(29)36-32-37-30-11-6-24(20-40(30)38-32)23-5-9-26(27(34)17-23)31(41)35-18-21-2-7-25(33)8-3-21/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228378
PNG
(US9555022, Example 07.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(C)c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C33H31FN6O4/c1-21-17-23(5-10-27(21)31(41)35-19-22-3-8-26(34)9-4-22)25-7-12-30-37-33(38-40(30)20-25)36-28-11-6-24(18-29(28)43-2)32(42)39-13-15-44-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228381
PNG
(US9555022, Example 08.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(Cl)c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H28ClFN6O4/c1-43-28-17-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-25(26(33)16-21)30(41)35-18-20-2-7-24(34)8-3-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228383
PNG
(US9555022, Example 09.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(OC)c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C33H31FN6O5/c1-43-28-17-22(5-10-26(28)31(41)35-19-21-3-8-25(34)9-4-21)24-7-12-30-37-33(38-40(30)20-24)36-27-11-6-23(18-29(27)44-2)32(42)39-13-15-45-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228385
PNG
(US9555022, Example 10.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H28F2N6O4/c1-43-28-18-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-26(25(34)17-21)35-30(41)16-20-2-7-24(33)8-3-20/h2-11,17-19H,12-16H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228387
PNG
(US9555022, Example 11.02)
Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)nc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H30FN7O4/c1-2-44-27-18-22(31(42)39-13-15-43-16-14-39)5-10-26(27)35-32-37-29-12-7-24(20-40(29)38-32)23-6-11-28(34-19-23)36-30(41)17-21-3-8-25(33)9-4-21/h3-12,18-20H,2,13-17H2,1H3,(H,35,38)(H,34,36,41)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228388
PNG
(US9555022, Example 12.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2F)c(C)c1)N1CCOC1=O
Show InChI InChI=1S/C31H26F2N6O4/c1-18-13-19(4-8-24(18)29(40)34-16-20-3-6-22(32)14-25(20)33)21-5-10-28-36-30(37-39(28)17-21)35-26-9-7-23(15-27(26)42-2)38-11-12-43-31(38)41/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,34,40)(H,35,37)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM228390
PNG
(US9555022, Example 13.01)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(nc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1
Show InChI InChI=1S/C32H28FN7O4/c1-43-27-12-21(30(42)39-16-32(17-39)18-44-19-32)4-9-25(27)36-31-37-28-11-6-23(15-40(28)38-31)22-5-10-26(34-14-22)29(41)35-13-20-2-7-24(33)8-3-20/h2-12,14-15H,13,16-19H2,1H3,(H,35,41)(H,36,38)
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n/an/a<1n/an/an/an/a7.7n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9555022 (2017)


BindingDB Entry DOI: 10.7270/Q25H7J86
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329334
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(met...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O
Show InChI InChI=1/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329335
PNG
((2R)—N-[4-(2-{[2-ethoxy-4-(methylsulfonyl)phe...)
Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O
Show InChI InChI=1/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329336
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[4-(methylsulfony...)
Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)S(C)(=O)=O)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C30H25F4N5O4S/c1-18(19-3-8-22(31)9-4-19)28(40)35-23-10-5-20(6-11-23)21-7-14-27-37-29(38-39(27)16-21)36-25-13-12-24(44(2,41)42)15-26(25)43-17-30(32,33)34/h3-16,18H,17H2,1-2H3,(H,35,40)(H,36,38)/t18-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329337
PNG
(4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)NCC(F)(F)F
Show InChI InChI=1/C31H26F4N6O3/c1-18(19-3-9-23(32)10-4-19)28(42)37-24-11-5-20(6-12-24)22-8-14-27-39-30(40-41(27)16-22)38-25-13-7-21(15-26(25)44-2)29(43)36-17-31(33,34)35/h3-16,18H,17H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/t18-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329338
PNG
(4-{[6-(4-{[2R)-2-(4-fluorophenyl)propanoyl]amino}p...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(N)=O
Show InChI InChI=1/C29H25FN6O3/c1-17(18-3-9-22(30)10-4-18)28(38)32-23-11-5-19(6-12-23)21-8-14-26-34-29(35-36(26)16-21)33-24-13-7-20(27(31)37)15-25(24)39-2/h3-17H,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t17-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329339
PNG
(4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...)
Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(N)=O)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C30H24F4N6O3/c1-17(18-2-8-22(31)9-3-18)28(42)36-23-10-4-19(5-11-23)21-7-13-26-38-29(39-40(26)15-21)37-24-12-6-20(27(35)41)14-25(24)43-16-30(32,33)34/h2-15,17H,16H2,1H3,(H2,35,41)(H,36,42)(H,37,39)/t17-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329340
PNG
((2R)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CC(F)C1
Show InChI InChI=1/C32H28F2N6O3/c1-19(20-3-9-24(33)10-4-20)30(41)35-26-11-5-21(6-12-26)23-8-14-29-37-32(38-40(29)16-23)36-27-13-7-22(15-28(27)43-2)31(42)39-17-25(34)18-39/h3-16,19,25H,17-18H2,1-2H3,(H,35,41)(H,36,38)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329341
PNG
((2R)—N-[4-(2-{[4-(azetidin-1-ylcarbonyl)-2-me...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CCC1
Show InChI InChI=1/C32H29FN6O3/c1-20(21-4-10-25(33)11-5-21)30(40)34-26-12-6-22(7-13-26)24-9-15-29-36-32(37-39(29)19-24)35-27-14-8-23(18-28(27)42-2)31(41)38-16-3-17-38/h4-15,18-20H,3,16-17H2,1-2H3,(H,34,40)(H,35,37)/t20-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329342
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(2-o...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)N1CCOC1=O
Show InChI InChI=1/C31H27FN6O4/c1-19(20-3-8-23(32)9-4-20)29(39)33-24-10-5-21(6-11-24)22-7-14-28-35-30(36-38(28)18-22)34-26-13-12-25(17-27(26)41-2)37-15-16-42-31(37)40/h3-14,17-19H,15-16H2,1-2H3,(H,33,39)(H,34,36)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329343
PNG
((−)-2-(4-fluorophenyl)-3-hydroxy-N-[4-(2-{[4...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc3ccc(cn3n2)-c2ccc(NC(=O)[C@H](CO)c3ccc(F)cc3)cc2)c(OCC(F)(F)F)c1
Show InChI InChI=1/C30H25F4N5O5S/c1-45(42,43)23-11-12-25(26(14-23)44-17-30(32,33)34)36-29-37-27-13-6-20(15-39(27)38-29)18-4-9-22(10-5-18)35-28(41)24(16-40)19-2-7-21(31)8-3-19/h2-15,24,40H,16-17H2,1H3,(H,35,41)(H,36,38)/t24-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329344
PNG
((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[2-methox...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)S(C)(=O)=O
Show InChI InChI=1/C28H25FN6O4S/c1-39-24-15-22(40(2,37)38)12-13-23(24)32-28-33-25-14-7-19(16-35(25)34-28)17-5-10-21(11-6-17)31-27(36)26(30)18-3-8-20(29)9-4-18/h3-16,26H,30H2,1-2H3,(H,31,36)(H,32,34)/t26-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329345
PNG
(4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N(C)C
Show InChI InChI=1/C31H29FN6O3/c1-19(20-5-11-24(32)12-6-20)29(39)33-25-13-7-21(8-14-25)23-10-16-28-35-31(36-38(28)18-23)34-26-15-9-22(17-27(26)41-4)30(40)37(2)3/h5-19H,1-4H3,(H,33,39)(H,34,36)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329346
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(pyr...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CCCC1
Show InChI InChI=1/C33H31FN6O3/c1-21(22-5-11-26(34)12-6-22)31(41)35-27-13-7-23(8-14-27)25-10-16-30-37-33(38-40(30)20-25)36-28-15-9-24(19-29(28)43-2)32(42)39-17-3-4-18-39/h5-16,19-21H,3-4,17-18H2,1-2H3,(H,35,41)(H,36,38)/t21-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329347
PNG
((2R)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...)
Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(F)C3)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C33H27F5N6O3/c1-19(20-2-8-24(34)9-3-20)30(45)39-26-10-4-21(5-11-26)23-7-13-29-41-32(42-44(29)15-23)40-27-12-6-22(31(46)43-16-25(35)17-43)14-28(27)47-18-33(36,37)38/h2-15,19,25H,16-18H2,1H3,(H,39,45)(H,40,42)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329348
PNG
((2R)-2-(4-fluorophenyl)-N-{4-[2-({4-[(3-hydroxyaze...)
Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(O)C3)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C33H28F4N6O4/c1-19(20-2-8-24(34)9-3-20)30(45)38-25-10-4-21(5-11-25)23-7-13-29-40-32(41-43(29)15-23)39-27-12-6-22(31(46)42-16-26(44)17-42)14-28(27)47-18-33(35,36)37/h2-15,19,26,44H,16-18H2,1H3,(H,38,45)(H,39,41)/t19-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329349
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[4-(pyrrolidin-1-...)
Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CCCC3)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C34H30F4N6O3/c1-21(22-4-10-26(35)11-5-22)31(45)39-27-12-6-23(7-13-27)25-9-15-30-41-33(42-44(30)19-25)40-28-14-8-24(32(46)43-16-2-3-17-43)18-29(28)47-20-34(36,37)38/h4-15,18-19,21H,2-3,16-17,20H2,1H3,(H,39,45)(H,40,42)/t21-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329350
PNG
((2S)-2-(4-fluorophenyl)-3-hydroxy-N-[4-(2-{[2-meth...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](CO)c2ccc(F)cc2)cc1)S(C)(=O)=O
Show InChI InChI=1/C29H26FN5O5S/c1-40-26-15-23(41(2,38)39)12-13-25(26)32-29-33-27-14-7-20(16-35(27)34-29)18-5-10-22(11-6-18)31-28(37)24(17-36)19-3-8-21(30)9-4-19/h3-16,24,36H,17H2,1-2H3,(H,31,37)(H,32,34)/t24-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329351
PNG
((2S)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...)
Show SMILES OC[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(F)C3)nn2c1)c1ccc(F)cc1
Show InChI InChI=1/C33H27F5N6O4/c34-23-7-1-20(2-8-23)26(17-45)30(46)39-25-9-3-19(4-10-25)22-6-12-29-41-32(42-44(29)14-22)40-27-11-5-21(31(47)43-15-24(35)16-43)13-28(27)48-18-33(36,37)38/h1-14,24,26,45H,15-18H2,(H,39,46)(H,40,42)/t26-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329352
PNG
((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[4-(methy...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc3ccc(cn3n2)-c2ccc(NC(=O)[C@H](N)c3ccc(F)cc3)cc2)c(OCC(F)(F)F)c1
Show InChI InChI=1/C29H24F4N6O4S/c1-44(41,42)22-11-12-23(24(14-22)43-16-29(31,32)33)36-28-37-25-13-6-19(15-39(25)38-28)17-4-9-21(10-5-17)35-27(40)26(34)18-2-7-20(30)8-3-18/h2-15,26H,16,34H2,1H3,(H,35,40)(H,36,38)/t26-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329353
PNG
((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[2-methox...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)N1CCOC1=O
Show InChI InChI=1/C30H26FN7O4/c1-41-25-16-23(37-14-15-42-30(37)40)11-12-24(25)34-29-35-26-13-6-20(17-38(26)36-29)18-4-9-22(10-5-18)33-28(39)27(32)19-2-7-21(31)8-3-19/h2-13,16-17,27H,14-15,32H2,1H3,(H,33,39)(H,34,36)/t27-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329354
PNG
((2R)-2-amino-N-{4-[2-({4-[(3-fluoroazetidin-1-yl)c...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)C(=O)N1CC(F)C1
Show InChI InChI=1/C31H27F2N7O3/c1-43-26-14-20(30(42)39-16-23(33)17-39)6-12-25(26)36-31-37-27-13-7-21(15-40(27)38-31)18-4-10-24(11-5-18)35-29(41)28(34)19-2-8-22(32)9-3-19/h2-15,23,28H,16-17,34H2,1H3,(H,35,41)(H,36,38)/t28-/s2
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n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9663510 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair
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