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Compile Data Set for Download or QSAR

Found 3139 hits with Last Name = 'klar' and Initial = 'u'   
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
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555110
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-hydroxy-2-methyl...)
Show SMILES CC(C)(O)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555116
PNG
(3-[(3,5-difluorophenyl)amino]-2-[3-(2-methoxy-2-me...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555115
PNG
(3-[(3,5-difluorophenyl)amino]-2-[3-(2-methoxyethox...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555112
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-methoxy-2-methyl...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555118
PNG
(3-[(2-bromo-3-fluorophenyl)amino]-2-[3-(2-methoxye...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1Br
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555136
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555137
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COc1c(F)cc(F)cc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
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
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM550562
PNG
(8′-Methyl-6′-(thieno[2,3-d]pyrimidin-4...)
Show SMILES Cc1cc(Nc2ncnc3sccc23)c(=O)n2c1C(=O)NC21CCCC1
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TBA

Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VT1W9T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555123
PNG
(3-[(3-fluoro-2-methoxyphenyl)amino]-2-[3-(2-methox...)
Show SMILES COc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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n/an/a 0.113n/an/an/an/an/an/a


TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555124
PNG
(3-{[2-(difluoromethoxy)-3-fluorophenyl]amino}-2-[3...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555110
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-hydroxy-2-methyl...)
Show SMILES CC(C)(O)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555127
PNG
(3-[(3-fluoro-2-methylphenyl)amino]-2-[3-(2-methoxy...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1C
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555122
PNG
(3-[(3-fluoro-2-methoxyphenyl)amino]-2-[3-(2-methox...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555126
PNG
(3-[(3-fluoro-2-methylphenyl)amino]-2-[3-(2-methoxy...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1C
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Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
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
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555125
PNG
(3-{[2-(difluoromethoxy)-3-fluorophenyl]amino}-2-[3...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555137
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COc1c(F)cc(F)cc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555128
PNG
(3-{[2-(2,2-difluoroethyl)-3-fluorophenyl]amino}-2-...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1CC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555123
PNG
(3-[(3-fluoro-2-methoxyphenyl)amino]-2-[3-(2-methox...)
Show SMILES COc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM236713
PNG
(US9388140, 54)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12
Show InChI InChI=1S/C27H25F3N4O3/c1-16-12-18(8-9-20(16)26(36)33-17-6-7-17)34-15-32-25-21(31-11-10-27(28,29)30)13-19(14-22(25)34)37-24-5-3-2-4-23(24)35/h2-5,8-9,12-15,17,31,35H,6-7,10-11H2,1H3,(H,33,36)
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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 US9388140 (2016)


BindingDB Entry DOI: 10.7270/Q2BP01QF
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM236661
PNG
(US9388140, 2)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(cc12)-c1ccncc1
Show InChI InChI=1S/C26H24F3N5O/c1-16-12-20(4-5-21(16)25(35)33-19-2-3-19)34-15-32-24-22(31-11-8-26(27,28)29)13-18(14-23(24)34)17-6-9-30-10-7-17/h4-7,9-10,12-15,19,31H,2-3,8,11H2,1H3,(H,33,35)
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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 US9388140 (2016)


BindingDB Entry DOI: 10.7270/Q2BP01QF
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM236684
PNG
(US9388140, 25)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3cccc(F)c3F)cc12
Show InChI InChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37)
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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 US9388140 (2016)


BindingDB Entry DOI: 10.7270/Q2BP01QF
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/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM259466
PNG
(US9512126, 3)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(O)c1cccc(F)c1O |w:29.33|
Show InChI InChI=1S/C27H25F4N5O3/c1-14-11-15(5-8-17(14)26(39)34-16-6-7-16)22-13-33-25-21(32-10-9-27(29,30)31)12-20(35-36(22)25)24(38)18-3-2-4-19(28)23(18)37/h2-5,8,11-13,16,24,32,37-38H,6-7,9-10H2,1H3,(H,34,39)
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n/an/a 0.200n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...

US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
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
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555136
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555112
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-methoxy-2-methyl...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555122
PNG
(3-[(3-fluoro-2-methoxyphenyl)amino]-2-[3-(2-methox...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555127
PNG
(3-[(3-fluoro-2-methylphenyl)amino]-2-[3-(2-methoxy...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1C
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555118
PNG
(3-[(2-bromo-3-fluorophenyl)amino]-2-[3-(2-methoxye...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1Br
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555117
PNG
(3-{[2-(difluoromethoxy)phenyl]amino}-2-[3-(2-metho...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1OC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555125
PNG
(3-{[2-(difluoromethoxy)-3-fluorophenyl]amino}-2-[3...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555135
PNG
(3-[(3,4-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COc1c(F)c(F)ccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
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)
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555129
PNG
(3-{[2-(2,2-difluoroethyl)-3-fluorophenyl]amino}-2-...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1CC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [173-321]/Noxa BH3 Peptide


(Homo sapiens (Human))		BDBM571467
PNG
((+)-4-chloro-15-(2-hydroxyethyl)-2,3-dimethyl-7-{3...)
Show SMILES Cc1c-2c(nn1C)C(CCO)OCCCCn1c(C(O)=O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c13
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TBA

Assay Description
The dose-dependent inhibition by the compounds described in this invention of the interaction between MCL-1 and the BH3 domain of Noxa (both human) w...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WT5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555132
PNG
(3-[(2-ethoxy-3-fluorophenyl)amino]-2-[3-(2-methoxy...)
Show SMILES CCOc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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n/an/a 0.268n/an/an/an/an/an/a


TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555103
PNG
(2-[3-(benzyloxy)pyridin-4-yl]-3-[(3-fluorophenyl)a...)
Show SMILES Fc1cccc(Nc2c([nH]c3CCNC(=O)c23)-c2ccncc2OCc2ccccc2)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM236715
PNG
(US9388140, 56)
Show SMILES CNC(=O)c1ccc(cc1C)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12
Show InChI InChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34)
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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 US9388140 (2016)


BindingDB Entry DOI: 10.7270/Q2BP01QF
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM550512
PNG
(8′-Methyl-6′-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Cc1cc(Nc2ncnc3[nH]ccc23)c(=O)n2c1C(=O)NC21CCCCC1
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TBA

Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VT1W9T
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM550512
PNG
(8′-Methyl-6′-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Cc1cc(Nc2ncnc3[nH]ccc23)c(=O)n2c1C(=O)NC21CCCCC1
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TBA

Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VT1W9T
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM550561
PNG
(8′-Methyl-6′-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Cc1cc(Nc2ncnc3[nH]ccc23)c(=O)n2c1C(=O)NC21CCCC1
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TBA

Assay Description
MKNK1-inhibitory activity at high ATP of compounds of the present invention after their preincubation with MKNK1 was quantified employing the TR-FRET...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VT1W9T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555124
PNG
(3-{[2-(difluoromethoxy)-3-fluorophenyl]amino}-2-[3...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC(F)F
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TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
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/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM259467
PNG
(US9512126, 4)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(C)(O)c1cccc(F)c1O |w:29.34,29.33|
Show InChI InChI=1S/C28H27F4N5O3/c1-15-12-16(6-9-18(15)26(39)35-17-7-8-17)22-14-34-25-21(33-11-10-28(30,31)32)13-23(36-37(22)25)27(2,40)19-4-3-5-20(29)24(19)38/h3-6,9,12-14,17,33,38,40H,7-8,10-11H2,1-2H3,(H,35,39)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...

US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM259473
PNG
(US9512126, 11)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(O)c1cc(F)ccc1F |w:29.33|
Show InChI InChI=1S/C27H24F5N5O2/c1-14-10-15(2-6-18(14)26(39)35-17-4-5-17)23-13-34-25-22(33-9-8-27(30,31)32)12-21(36-37(23)25)24(38)19-11-16(28)3-7-20(19)29/h2-3,6-7,10-13,17,24,33,38H,4-5,8-9H2,1H3,(H,35,39)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...

US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM259483
PNG
(US9512126, 24)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(=C)c1cccc(F)c1
Show InChI InChI=1S/C28H25F4N5O/c1-16-12-19(6-9-22(16)27(38)35-21-7-8-21)25-15-34-26-24(33-11-10-28(30,31)32)14-23(36-37(25)26)17(2)18-4-3-5-20(29)13-18/h3-6,9,12-15,21,33H,2,7-8,10-11H2,1H3,(H,35,38)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.722



Bayer Intellectual Property GmbH

US Patent


Assay Description
The human kinase Mps-1 phosphorylates a biotinylated substrate peptide. Detection of the phosphorylated product is achieved by time-resolved fluoresc...

US Patent US9512126 (2016)


BindingDB Entry DOI: 10.7270/Q2Q23Z5S
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)
PDB
MMDB

KEGG

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Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



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
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))		BDBM555128
PNG
(3-{[2-(2,2-difluoroethyl)-3-fluorophenyl]amino}-2-...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1CC(F)F
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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US Patent
n/an/a 0.309n/an/an/an/an/an/a


TBA

Assay Description
Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
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