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Compile Data Set for Download or QSAR

Found 2108 hits with Last Name = 'hillig' and Initial = 'r'   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))		BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
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 8n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK...

J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))		BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6|
Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
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 28n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK...

J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM254887
PNG
(US9493472, 10)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20-,25?/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547821
PNG
(CHEMBL4761137)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)C(O)CC1CCO
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n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
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
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM254899
PNG
(US9493472, 21)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wU:10.9,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14?,16?,19?,21-,22?/m1/s1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
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
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547825
PNG
(CHEMBL4749829)
Show SMILES CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c1cc(OC)c2oc(N[C@H](C)c3cccc(Cl)c3)nc2c1 |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
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
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547824
PNG
(CHEMBL4754786)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
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
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))		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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n/an/a 0.640n/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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625246
PNG
(2-(4-fluorophenyl)-N-[4-(4-oxo-3-phenyl-4,5,6,7-te...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3CCNC(=O)c3c2-c2ccccc2)cc1
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TBA



Citation and Details
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
PDB

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n/an/a 0.660n/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
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547836
PNG
(CHEMBL4763593)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
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
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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))		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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n/an/a 0.700n/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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625275
PNG
(2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-4...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2ccn(C)c(=O)c2c1-c1ccccc1)c1ccc(F)cc1
PDB

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TBA



Citation and Details
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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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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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
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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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))		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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625179
PNG
(2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-4...)
Show SMILES Cn1ccc2[nH]c(c(-c3ccccc3)c2c1=O)-c1ccnc(NC(=O)Cc2ccc(F)cc2)c1
PDB

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TBA



Citation and Details
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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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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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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625180
PNG
(4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-o...)
Show SMILES Cn1ccc2[nH]c(c(-c3ccccc3)c2c1=O)-c1ccnc(NC(=O)C(CC(F)F)c2ccc(F)cc2)c1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478852
PNG
(US10894784, Example 164.02)
Show SMILES CC(N1CCN(CC1)C(=O)CC(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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625331
PNG
(N-[4-(5-cyclopropyl-4-oxo-3-phenyl-4,5-dihydro-1H-...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccn(C4CC4)c(=O)c3c2-c2ccccc2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478805
PNG
(US10894784, Example 152.03)
Show SMILES O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(cc4[nH]3)-c3cc(NC4CCC4)ncn3)c2)CC1
Show InChI InChI=1S/C29H33N9O/c39-28(20-4-5-20)38-12-10-37(11-13-38)17-19-8-9-30-26(14-19)36-29-34-23-7-6-21(15-25(23)35-29)24-16-27(32-18-31-24)33-22-2-1-3-22/h6-9,14-16,18,20,22H,1-5,10-13,17H2,(H,31,32,33)(H2,30,34,35,36)
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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))		BDBM478803
PNG
(US10894784, Example 151.03)
Show SMILES O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(cc4[nH]3)-c3cc(NC4CC4)ncn3)c2)CC1
Show InChI InChI=1S/C28H31N9O/c38-27(19-1-2-19)37-11-9-36(10-12-37)16-18-7-8-29-25(13-18)35-28-33-22-6-3-20(14-24(22)34-28)23-15-26(31-17-30-23)32-21-4-5-21/h3,6-8,13-15,17,19,21H,1-2,4-5,9-12,16H2,(H,30,31,32)(H2,29,33,34,35)
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
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50520159
PNG
(CHEMBL4543618)
Show SMILES CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r|
Show InChI InChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1
PDB

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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
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50520175
PNG
(CHEMBL4451595 | US10894784, Example 135.02)
Show SMILES CN(C)c1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1
Show InChI InChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35)
PDB

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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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625274
PNG
((+)-2-(4-fluorophenyl)-N-{4-[3-(4-fluorophenyl)-5-...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2ccn(C)c(=O)c2c1-c1ccc(F)cc1)c1ccc(F)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478708
PNG
((4-{(1R or 1S)-1-[2-({6-[6-(azetidin-1-yl)-5-metho...)
Show SMILES COc1c(ncnc1-c1ccc2nc(Nc3cc(ccn3)C(C)N3CCN(CC3)C(=O)C3CC3)[nH]c2c1)N1CCC1
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))		BDBM50520142
PNG
(CHEMBL4435393)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3)c2)c1 |r|
Show InChI InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1
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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))		BDBM478722
PNG
((4-{(1R or 1S)-1-[2-({6-[6-(3,3-difluoroazetidin-1...)
Show SMILES CC(N1CCN(CC1)C(=O)C1(CC1)C(F)(F)F)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
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478541
PNG
(1-{4-[(1R or 1S)-1-(2-{[6-(1-{[(1RS)-2,2-difluoroc...)
Show SMILES CC(N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3(F)F)c2)c1 |w:35.37|
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))		BDBM478613
PNG
(US10894784, Example 84.01 | tert-butyl 4-{(1R or 1...)
Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)C(C)N3CCN(CC3)C(=O)OC(C)(C)C)[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
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM625176
PNG
(4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-o...)
Show SMILES CN1CCc2[nH]c(c(c2C1=O)-c1ccccc1)-c1ccnc(NC(=O)C(CC(F)F)c2ccc(F)cc2)c1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478736
PNG
((4-{(1R or 1S)-1-[2-({7-chloro-6-[1-(cyclopropylme...)
Show SMILES CC(N1CCN(CC1)C(=O)C1CC1)c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)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
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM478715
PNG
(US10894784, Example 113.03 | cyclopropyl(4-{(1R or...)
Show SMILES COc1c(ncnc1-c1ccc2nc(Nc3cc(ccn3)C(C)N3CCN(CC3)C(=O)C3CC3)[nH]c2c1)N1CC(F)(F)C1
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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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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