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Compile Data Set for Download or QSAR

Found 3651 hits with Last Name = 'bader' and Initial = 'b'   
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))		BDBM228279
PNG
(US9555022, Example 02.17)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC2(COC2)C1
Show InChI InChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM228278
PNG
(US9555022, Example 02.16)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1C[C@@H]2C[C@H]1CO2 |r,TLB:35:37:43.42:40|
Show InChI InChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26-,27-/m0/s1
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM228270
PNG
(US9555022, Example 02.09)
Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OCC(F)(F)F)C(=O)N4CCOCC4)nn3c2)cc1
Show InChI InChI=1S/C33H28F4N6O4/c34-25-7-1-21(2-8-25)17-30(44)38-26-9-3-22(4-10-26)24-6-12-29-40-32(41-43(29)19-24)39-27-11-5-23(18-28(27)47-20-33(35,36)37)31(45)42-13-15-46-16-14-42/h1-12,18-19H,13-17,20H2,(H,38,44)(H,39,41)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542581
PNG
(CHEMBL4642174)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12
Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM258444
PNG
(US9512130, 2)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM259464
PNG
(US9512126, 1)
Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50520160
PNG
(CHEMBL4515413 | US10894784, Example 01.03)
Show SMILES Cc1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1
Show InChI InChI=1S/C26H26F3N7O/c1-17-12-20(5-7-30-17)19-2-3-21-22(14-19)33-25(32-21)34-23-13-18(4-6-31-23)16-35-8-10-36(11-9-35)24(37)15-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33,34)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe...

J Med Chem 63: 601-612 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542592
PNG
(CHEMBL4645348)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)|
Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478724
PNG
(US10894784, Example 117.02 | cyclopropyl(4-{(1R or...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCCC2)c1
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n/an/a 0.330n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542591
PNG
(CHEMBL4640247)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478844
PNG
(US10894784, Example 117.05)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCCC2)c1 |w:11.11|
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n/an/a 0.473n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478804
PNG
(US10894784, Example 152.02)
Show SMILES FC(F)(F)CC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(cc4[nH]3)-c3cc(NC4CCC4)ncn3)c2)CC1
Show InChI InChI=1S/C28H30F3N9O/c29-28(30,31)15-26(41)40-10-8-39(9-11-40)16-18-6-7-32-24(12-18)38-27-36-21-5-4-19(13-23(21)37-27)22-14-25(34-17-33-22)35-20-2-1-3-20/h4-7,12-14,17,20H,1-3,8-11,15-16H2,(H,33,34,35)(H2,32,36,37,38)
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n/an/a 0.480n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478725
PNG
(3,3,3-trifluoro-1-(4-{(1R or 1S)-1-[2-({6-[6-(pyrr...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCCC2)c1
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n/an/a 0.490n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313879
PNG
(US10167293, Example 70)
Show SMILES Fc1ccc(Cl)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313874
PNG
(US10167293, Example 65)
Show SMILES Cc1ccc(Br)cc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313838
PNG
(US10167293, Example 31)
Show SMILES Brc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542592
PNG
(CHEMBL4645348)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)|
Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542591
PNG
(CHEMBL4640247)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM259464
PNG
(US9512126, 1)
Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542583
PNG
(CHEMBL4634949)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Oc3ccccc3)cn12
Show InChI InChI=1S/C26H24F3N5O2/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)21-14-31-24-23(30-12-11-26(27,28)29)33-22(15-34(21)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,30,33)(H,32,35)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50542581
PNG
(CHEMBL4642174)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12
Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
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 |r|
Show InChI InChI=1S/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-/m1/s1
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478853
PNG
(US10894784, Example 164.03)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CC(C2)C(F)(F)F)c1
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n/an/a 0.558n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478542
PNG
(US10894784, Example 55.03 | cyclopropyl{4-[(1R or ...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3(F)F)c2)c1 |w:33.36|
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478855
PNG
(US10894784, Example 164.05)
Show SMILES CC(N1CCN(CC1)C(=O)[C@@H]1CC1(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CC(C2)C(F)(F)F)c1 |r|
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n/an/a 0.566n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313837
PNG
(US10167293, Example 30)
Show SMILES Clc1ccc(Cl)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50512456
PNG
(CHEMBL4469414)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,22.25,(48.46,-32.37,;49.53,-31.26,;49.1,-29.78,;50.17,-28.67,;51.66,-29.03,;52.09,-30.5,;51.03,-31.63,;51.46,-33.1,;50.39,-34.22,;52.95,-33.47,;54.02,-32.36,;55.49,-31.92,;54.38,-30.85,;49.74,-27.2,;50.69,-25.98,;49.82,-24.7,;48.34,-25.14,;47.04,-24.33,;47.09,-22.79,;45.78,-21.98,;44.42,-22.71,;43.98,-24.18,;42.51,-23.74,;41.01,-23.33,;41.41,-24.82,;42.95,-22.26,;45.69,-25.06,;45.64,-26.6,;44.29,-27.33,;44.25,-28.87,;42.89,-29.59,;42.85,-31.13,;44.16,-31.94,;45.52,-31.2,;45.56,-29.66,;46.95,-27.4,;48.29,-26.68,)|
Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM259482
PNG
(US9512126, 23)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C1(CC1)c1cc(F)ccc1O
Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-17(2-6-20(16)27(40)36-19-4-5-19)23-15-35-26-22(34-11-10-29(31,32)33)14-25(37-38(23)26)28(8-9-28)21-13-18(30)3-7-24(21)39/h2-3,6-7,12-15,19,34,39H,4-5,8-11H2,1H3,(H,36,40)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313878
PNG
(US10167293, Example 69)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1cccc2CCOc12)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478573
PNG
(US10894784, Example 55.03.01 | US10894784, Example...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3(F)F)c2)c1
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n/an/a 0.610n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478719
PNG
((4-{(1R or 1S)-1-[2-({6-[6-(azetidin-1-yl)pyrimidi...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCC2)c1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478581
PNG
(1-{4-[(1R or 1S)-1-{2-[(6-{1-[(1-chlorocyclopropyl...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3(Cl)CC3)c2)c1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478573
PNG
(US10894784, Example 55.03.01 | US10894784, Example...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3(F)F)c2)c1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478614
PNG
(3,3,3-trifluoro-1-(4-{(1R or 1S)-1-[2-({6-[6-(meth...)
Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)C(C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1
PDB

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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313839
PNG
(US10167293, Example 32)
Show SMILES Brc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313884
PNG
(US10167293, Example 75 | sodium 5-({8-[(3,5-difluo...)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[n-]1
Show InChI InChI=1S/C15H15F2N5O3S/c16-9-3-10(17)5-13(4-9)26(24,25)22-11-1-2-12(22)8-21(7-11)15(23)14-6-18-20-19-14/h3-6,11-12H,1-2,7-8H2,(H,18,19,20,23)/p-1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM258444
PNG
(US9512130, 2)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...

J Med Chem 63: 8025-8042 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02035
BindingDB Entry DOI: 10.7270/Q2MP56VP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM50520150
PNG
(CHEMBL4566796)
Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r|
Show InChI InChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1
PDB

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n/an/a 0.700n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ...

J Med Chem 63: 601-612 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478571
PNG
(1-{4-[(1R or 1S)-1-(2-{[6-(1-{[(1R or IS)-2,2-difl...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3(F)F)c2)c1
PDB

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n/an/a 0.720n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478583
PNG
(US10894784, Example 70.02 | {4-[(1R or 1S)-1-(2-{[...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)c(Cl)c3[nH]2)c1 |w:29.31|
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n/an/a 0.730n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478718
PNG
(1-(4-{(1R or 1S)-1-[2-({6-[6-(azetidin-1-yl)pyrimi...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCC2)c1
PDB

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n/an/a 0.760n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478720
PNG
(US10894784, Example 116.02 | cyclopropyl(4-{(1R or...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CC(F)(F)C2)c1
PDB

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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313861
PNG
(US10167293, Example 53)
Show SMILES Clc1cccc(c1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313859
PNG
(US10167293, Example 51)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM313880
PNG
(US10167293, Example 71)
Show SMILES Fc1cccc(c1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...

US Patent US10167293 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G1F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478843
PNG
(US10894784, Example 117.04)
Show SMILES CC(N1CCN(CC1)C(=O)C1(CC1)C(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCCC2)c1
PDB

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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478854
PNG
(US10894784, Example 164.04)
Show SMILES CC(N1CCN(CC1)C(=O)C1(CC1)C(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CC(C2)C(F)(F)F)c1
PDB

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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478845
PNG
(US10894784, Example 117.06)
Show SMILES CC(N1CCN(CC1)C(=O)C1(C)CC1(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N2CCCC2)c1 |w:10.11|
PDB

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n/an/a 0.860n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478582
PNG
(1-{4-[(1R or 1S)-1-(2-{[7-chloro-6-(1-{[(1RS)-2,2-...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)c(Cl)c3[nH]2)c1 |w:31.32|
PDB

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n/an/a 0.880n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478594
PNG
((4-{(1R or 1S)-1-[2-({7-chloro-6-[1-(cyclobutylmet...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)c(Cl)c3[nH]2)c1
PDB

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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant full-length N-terminally His-tagged human TBK1, expressed in insect cells and purified by Ni-NTA affinity chromatography, was purchased f...

US Patent US10894784 (2021)


BindingDB Entry DOI: 10.7270/Q2PV6PFT
More data for this
Ligand-Target Pair
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