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Compile Data Set for Download or QSAR

Found 1713 hits with Last Name = 'irlbacher' and Initial = 'h'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM315131
PNG
((2R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)ph...)
Show SMILES CC(Cc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C)C(O)=O
Show InChI InChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
PDB
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n/an/a 0.188n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...


US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
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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n/an/a 0.300n/an/an/an/an/an/a



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
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
PDB

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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
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))
BDBM313838
PNG
(US10167293, Example 31)
Show SMILES Brc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
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n/an/a 0.5n/an/an/an/an/an/a



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))
BDBM313879
PNG
(US10167293, Example 70)
Show SMILES Fc1ccc(Cl)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
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n/an/a 0.5n/an/an/an/an/an/a



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
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))
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
PDB

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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|
PDB

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n/an/a 0.564n/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))
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|
PDB

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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
PDB
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n/an/a 0.600n/an/an/an/an/an/a



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))
BDBM313878
PNG
(US10167293, Example 69)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1cccc2CCOc12)c1cnn[nH]1
PDB
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n/an/a 0.600n/an/an/an/an/an/a



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
PDB

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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
PDB

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n/an/a 0.620n/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))
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
PDB

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



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



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))
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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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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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
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))
BDBM313880
PNG
(US10167293, Example 71)
Show SMILES Fc1cccc(c1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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
MMDB

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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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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
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
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM313858
PNG
(US10167293, Example 50)
Show SMILES Fc1ccc(c(Cl)c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
BDBM313816
PNG
(US10167293, Example 9)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
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))
BDBM313875
PNG
(US10167293, Example 66)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1ccc2OCOc2c1)c1cnn[nH]1
PDB
MMDB

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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))
BDBM313854
PNG
(US10167293, Example 46)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
BDBM313836
PNG
(US10167293, Example 29)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
BDBM313834
PNG
(US10167293, Example 27)
Show SMILES Fc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
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
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)
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))
BDBM313876
PNG
(US10167293, Example 67)
Show SMILES COc1cc(C)ccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
BDBM313809
PNG
(1H-1,2,3-triazol-4-yl[8-{[2-(trifluoromethyl)pheny...)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
PDB
MMDB

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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))
BDBM313827
PNG
(US10167293, Example 20)
Show SMILES COc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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))
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
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM313825
PNG
(US10167293, Example 18)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
PDB
MMDB

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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
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
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

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50611048
PNG
(BAY-091)
Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(C)c1F)C(O)=O
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PDB
UniChem
PDB
n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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