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Compile Data Set for Download or QSAR

Found 1984 hits with Last Name = 'gradl' and Initial = 'sn'   
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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470573
PNG
(US10815215, Example 233 | US11130745, Example 233 ...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2F)c1=O)C(=O)OC |r|
Show InChI InChI=1S/C22H18F6N4O5/c1-4-31-18(20(34)36-3)30-32(21(31)35)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)6-5-7-13(17)24/h5-10H,4H2,1-3H3,(H,29,33)/t10-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
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
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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490556
PNG
(5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetra...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ccccc1C)-n1nc2CCCCn2c1=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H27FN4O3/c1-18-10-6-7-13-23(18)30-27(34)21-16-22(29)24(33-28(35)32-15-9-8-14-26(32)31-33)17-25(21)36-19(2)20-11-4-3-5-12-20/h3-7,10-13,16-17,19H,8-9,14-15H2,1-2H3,(H,30,34)/t19-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
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)
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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))		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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490338
PNG
(N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C24H25ClF2N4O3/c1-3-7-14(2)34-20-13-19(31-24(33)30-11-5-4-10-21(30)29-31)18(27)12-15(20)23(32)28-22-16(25)8-6-9-17(22)26/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
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
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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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490402
PNG
(5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetra...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ccccc1C)-n1nc2CCCCn2c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N4O3/c1-13-7-3-4-8-17(13)28-21(32)15-11-16(24)18(12-19(15)34-14(2)23(25,26)27)31-22(33)30-10-6-5-9-20(30)29-31/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490548
PNG
(5-fluoro-4-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1cccc(c1)C(F)(F)F)-n1nc2ccccn2c1=O |r|
Show InChI InChI=1S/C25H22F4N4O3/c1-3-7-15(2)36-21-14-20(33-24(35)32-11-5-4-10-22(32)31-33)19(26)13-18(21)23(34)30-17-9-6-8-16(12-17)25(27,28)29/h4-6,8-15H,3,7H2,1-2H3,(H,30,34)/t15-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490357
PNG
(5-fluoro-N-[2-(methylamino)phenyl]-4-(3-oxo-5,6,7,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccccc1NC)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-9-16(2)34-22-15-21(31-25(33)30-13-8-7-12-23(30)29-31)18(26)14-17(22)24(32)28-20-11-6-5-10-19(20)27-3/h5-6,10-11,14-16,27H,4,7-9,12-13H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490359
PNG
(N-(4-amino-2-methylphenyl)-5-fluoro-4-(3-oxo-5,6,7...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccc(N)cc1C)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-7-16(3)34-22-14-21(31-25(33)30-11-6-5-8-23(30)29-31)19(26)13-18(22)24(32)28-20-10-9-17(27)12-15(20)2/h9-10,12-14,16H,4-8,11,27H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490359
PNG
(N-(4-amino-2-methylphenyl)-5-fluoro-4-(3-oxo-5,6,7...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccc(N)cc1C)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-7-16(3)34-22-14-21(31-25(33)30-11-6-5-8-23(30)29-31)19(26)13-18(22)24(32)28-20-10-9-17(27)12-15(20)2/h9-10,12-14,16H,4-8,11,27H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490481
PNG
(2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(2-fluoroph...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc2CCCCn2c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C28H32F2N4O3/c1-17-9-8-12-21(29)26(17)31-27(35)20-15-22(30)23(34-28(36)33-14-7-6-13-25(33)32-34)16-24(20)37-18(2)19-10-4-3-5-11-19/h8-9,12,15-16,18-19H,3-7,10-11,13-14H2,1-2H3,(H,31,35)/t18-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM50520157
PNG
(CHEMBL4436188)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CCC3)c2)c1 |r|
Show InChI InChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37)/t19-/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))		BDBM50520165
PNG
(CHEMBL4454902)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(OCC3CC3)ncn2)c1 |r|
Show InChI InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/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
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))		BDBM50520151
PNG
(CHEMBL4537673)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N(C)C)c1 |r|
Show InChI InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(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 C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE...

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
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(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 C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE...

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))		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
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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))		BDBM50520151
PNG
(CHEMBL4537673)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N(C)C)c1 |r|
Show InChI InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470565
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(C(O)=O)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H16ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h3-6,8-10H,1,7H2,2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490360
PNG
(5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H28F2N4O3/c1-4-8-16(3)34-21-14-20(31-25(33)30-12-6-5-11-22(30)29-31)19(27)13-17(21)24(32)28-23-15(2)9-7-10-18(23)26/h7,9-10,13-14,16H,4-6,8,11-12H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490333
PNG
(N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-t...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1F)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C24H25F3N4O3/c1-3-7-14(2)34-20-13-19(31-24(33)30-11-5-4-10-21(30)29-31)18(27)12-15(20)23(32)28-22-16(25)8-6-9-17(22)26/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM50520148
PNG
(CHEMBL4538751 | US10894784, Example 30.03.01.A)
Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(C)ncn2)c1 |r|
Show InChI InChI=1S/C26H27F3N8O/c1-16-11-21(32-15-31-16)19-3-4-20-22(12-19)34-25(33-20)35-23-13-18(5-6-30-23)17(2)36-7-9-37(10-8-36)24(38)14-26(27,28)29/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H2,30,33,34,35)/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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490477
PNG
(N-(5-amino-3-methylpyridin-2-yl)-2-[(1S)-1-cyclohe...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ncc(N)cc1C)-n1nc2CCCCn2c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H33FN6O3/c1-16-12-19(29)15-30-25(16)31-26(35)20-13-21(28)22(34-27(36)33-11-7-6-10-24(33)32-34)14-23(20)37-17(2)18-8-4-3-5-9-18/h12-15,17-18H,3-11,29H2,1-2H3,(H,30,31,35)/t17-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490403
PNG
(5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc2CCCCn2c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F5N4O3/c1-12-6-5-7-15(24)20(12)29-21(33)14-10-16(25)17(11-18(14)35-13(2)23(26,27)28)32-22(34)31-9-4-3-8-19(31)30-32/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,29,33)/t13-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490393
PNG
(N-(2-chloro-6-methylphenyl)-5-fluoro-4-(3-oxo-5,6,...)
Show SMILES CCc1cccc(Cl)c1NC(=O)c1cc(F)c(cc1O[C@@H](C)C(F)(F)F)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C24H23ClF4N4O3/c1-3-14-7-6-8-16(25)21(14)30-22(34)15-11-17(26)18(12-19(15)36-13(2)24(27,28)29)33-23(35)32-10-5-4-9-20(32)31-33/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,30,34)/t13-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470565
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(C(O)=O)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H16ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h3-6,8-10H,1,7H2,2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470565
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(C(O)=O)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H16ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h3-6,8-10H,1,7H2,2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490471
PNG
(N-(3-amino-2-methylphenyl)-2-[(1S)-1-cyclohexyleth...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1cccc(N)c1C)-n1nc2CCCCn2c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C28H34FN5O3/c1-17-22(30)11-8-12-23(17)31-27(35)20-15-21(29)24(34-28(36)33-14-7-6-13-26(33)32-34)16-25(20)37-18(2)19-9-4-3-5-10-19/h8,11-12,15-16,18-19H,3-7,9-10,13-14,30H2,1-2H3,(H,31,35)/t18-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470524
PNG
(N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxy...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(CO)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H18ClF5N4O4/c1-3-7-31-18(10-33)30-32(21(31)35)16-9-17(36-11(2)22(26,27)28)12(8-15(16)25)20(34)29-19-13(23)5-4-6-14(19)24/h3-6,8-9,11,33H,1,7,10H2,2H3,(H,29,34)/t11-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470524
PNG
(N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxy...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(CO)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H18ClF5N4O4/c1-3-7-31-18(10-33)30-32(21(31)35)16-9-17(36-11(2)22(26,27)28)12(8-15(16)25)20(34)29-19-13(23)5-4-6-14(19)24/h3-6,8-9,11,33H,1,7,10H2,2H3,(H,29,34)/t11-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470524
PNG
(N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxy...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(CO)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H18ClF5N4O4/c1-3-7-31-18(10-33)30-32(21(31)35)16-9-17(36-11(2)22(26,27)28)12(8-15(16)25)20(34)29-19-13(23)5-4-6-14(19)24/h3-6,8-9,11,33H,1,7,10H2,2H3,(H,29,34)/t11-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490450
PNG
(2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(2-methoxy-...)
Show SMILES COc1nccc(C)c1NC(=O)c1cc(F)c(cc1O[C@@H](C)C1CCCCC1)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C28H34FN5O4/c1-17-12-13-30-27(37-3)25(17)31-26(35)20-15-21(29)22(34-28(36)33-14-8-7-11-24(33)32-34)16-23(20)38-18(2)19-9-5-4-6-10-19/h12-13,15-16,18-19H,4-11,14H2,1-3H3,(H,31,35)/t18-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490478
PNG
(2-({2-[(1S)-1-cyclohexylethoxy]-5-fluoro-4-(3-oxo-...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1C(O)=O)-n1nc2CCCCn2c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C29H33FN4O5/c1-17-9-8-12-20(28(36)37)26(17)31-27(35)21-15-22(30)23(34-29(38)33-14-7-6-13-25(33)32-34)16-24(21)39-18(2)19-10-4-3-5-11-19/h8-9,12,15-16,18-19H,3-7,10-11,13-14H2,1-2H3,(H,31,35)(H,36,37)/t18-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
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Ligand-Target Pair
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