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Compile Data Set for Download or QSAR

Found 356 hits with Last Name = 'phillips' and Initial = 'ma'   
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


(Homo sapiens (Human))
BDBM50434228
PNG
(CHEMBL2385512)
Show SMILES CC(C)c1cc(c(C)cc1Oc1ccccc1)-c1cc(C(O)=O)c2cc(F)ccc2n1
Show InChI InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



Institut Pasteur

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


J Med Chem 58: 5579-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00606
BindingDB Entry DOI: 10.7270/Q20V8FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 12n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434229
PNG
(CHEMBL2385511)
Show SMILES Cc1cc(cc(C)c1Oc1ccccc1)-c1cc(C(O)=O)c2cc(F)ccc2n1
Show InChI InChI=1S/C24H18FNO3/c1-14-10-16(11-15(2)23(14)29-18-6-4-3-5-7-18)22-13-20(24(27)28)19-12-17(25)8-9-21(19)26-22/h3-13H,1-2H3,(H,27,28)
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n/an/a 16n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM14711
PNG
(Asinex compound no. 6 | N-(3,5-Dichlorophenyl)-2-m...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H10Cl2N2O3/c1-8-12(3-2-4-13(8)18(20)21)14(19)17-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)
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n/an/a 16n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 18n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434230
PNG
(CHEMBL2385510)
Show SMILES CC(C)(C)c1ccc(Oc2ccc(cc2)-c2cc(C(O)=O)c3cc(F)ccc3n2)cc1
Show InChI InChI=1S/C26H22FNO3/c1-26(2,3)17-6-11-20(12-7-17)31-19-9-4-16(5-10-19)24-15-22(25(29)30)21-14-18(27)8-13-23(21)28-24/h4-15H,1-3H3,(H,29,30)
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n/an/a 19n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50095120
PNG
(CHEMBL3589752)
Show SMILES CC(C)Oc1nn(c(C)c1Oc1c(F)cccc1F)-c1ncc(cc1F)C1CC1
Show InChI InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3
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n/an/a 25n/an/an/an/an/an/a



Institut Pasteur

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry


J Med Chem 58: 5579-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00606
BindingDB Entry DOI: 10.7270/Q20V8FJT
More data for this
Ligand-Target Pair
Ornithine decarboxylase


(Rattus norvegicus)
BDBM50005719
PNG
((APA)O-(3-Amino-propyl)-hydroxylamine | 3-AMINOOXY...)
Show InChI InChI=1S/C3H10N2O/c4-2-1-3-6-5/h1-5H2
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n/an/a 35n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of rat liver ornithine decarboxylase


Bioorg Med Chem Lett 20: 4364-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.070
BindingDB Entry DOI: 10.7270/Q2KS6RQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345406
PNG
(CHEMBL1784574 | N-(4-tert-Butyl-3-fluorophenyl)-5-...)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(C)(C)C)n2ncnc2n1
Show InChI InChI=1S/C16H18FN5/c1-10-7-14(22-15(20-10)18-9-19-22)21-11-5-6-12(13(17)8-11)16(2,3)4/h5-9,21H,1-4H3
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n/an/a 35n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434231
PNG
(CHEMBL2385515)
Show SMILES OC(=O)c1cc(nc2ccc(F)cc12)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H14FNO3/c23-15-8-11-20-18(12-15)19(22(25)26)13-21(24-20)14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-13H,(H,25,26)
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n/an/a 36n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
Ornithine decarboxylase


(Rattus norvegicus)
BDBM50005727
PNG
(1-Amino-3-aminooxy-propan-2-ol | CHEMBL26857)
Show SMILES NCC(O)CON
Show InChI InChI=1S/C3H10N2O2/c4-1-3(6)2-7-5/h3,6H,1-2,4-5H2
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n/an/a 39n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of rat liver ornithine decarboxylase


Bioorg Med Chem Lett 20: 4364-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.070
BindingDB Entry DOI: 10.7270/Q2KS6RQM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24400
PNG
(5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a...)
Show SMILES Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,20H,1H3
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n/an/a 47n/an/an/an/a8.020



University of Texas Southwestern Medical Center at Dallas



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 51: 3649-53 (2008)


Article DOI: 10.1021/jm8001026
BindingDB Entry DOI: 10.7270/Q2PV6HNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24400
PNG
(5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a...)
Show SMILES Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,20H,1H3
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n/an/a 47n/an/an/an/a8.020



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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n/an/a 49n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH) Mutant (R265A)


(Plasmodium falciparum)
BDBM14710
PNG
(ChemBridge compound no. 2 | N-(4-Bromo-2-methylphe...)
Show SMILES Cc1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H14BrNO/c1-12-10-16(19)8-9-17(12)20-18(21)15-7-6-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,20,21)
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n/an/a 50n/an/an/an/an/an/a



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15345
PNG
(Asinex compound no. 1 | N-(2,4-dichlorophenyl)naph...)
Show SMILES Clc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C17H11Cl2NO/c18-14-7-8-16(15(19)10-14)20-17(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,20,21)
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n/an/a 50n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM14710
PNG
(ChemBridge compound no. 2 | N-(4-Bromo-2-methylphe...)
Show SMILES Cc1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H14BrNO/c1-12-10-16(19)8-9-17(12)20-18(21)15-7-6-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,20,21)
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n/an/a 50n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24413
PNG
(JMC521864 Compund DSM2 | N-(anthracen-2-yl)-5-meth...)
Show SMILES Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1
Show InChI InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
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n/an/a 56n/an/an/an/a8.020



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24413
PNG
(JMC521864 Compund DSM2 | N-(anthracen-2-yl)-5-meth...)
Show SMILES Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1
Show InChI InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
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n/an/a 56n/an/an/an/a8.020



University of Texas Southwestern Medical Center at Dallas



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 51: 3649-53 (2008)


Article DOI: 10.1021/jm8001026
BindingDB Entry DOI: 10.7270/Q2PV6HNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15349
PNG
(Asinex compound no. 4 | N-(3-bromophenyl)-2-methyl...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1cccc(Br)c1
Show InChI InChI=1S/C14H11BrN2O3/c1-9-12(6-3-7-13(9)17(19)20)14(18)16-11-5-2-4-10(15)8-11/h2-8H,1H3,(H,16,18)
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n/an/a 60n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345441
PNG
(5-Methyl-N-(5,6,7,8-tetrahydronaphthalen-2yl)-[1,2...)
Show SMILES Cc1cc(Nc2ccc3CCCCc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H17N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h6-10,20H,2-5H2,1H3
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n/an/a 64n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM28843
PNG
(N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1...)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H9F4N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-9(10(14)5-8)13(15,16)17/h2-6,21H,1H3
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n/an/a 77n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345420
PNG
(CHEMBL1784561 | N-(4-tert-Butylphenyl)-5-methyl-[1...)
Show SMILES Cc1cc(Nc2ccc(cc2)C(C)(C)C)n2ncnc2n1
Show InChI InChI=1S/C16H19N5/c1-11-9-14(21-15(19-11)17-10-18-21)20-13-7-5-12(6-8-13)16(2,3)4/h5-10,20H,1-4H3
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n/an/a 78n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15353
PNG
(2-methyl-N-(naphthalen-1-yl)-3-nitrobenzamide | Ch...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H14N2O3/c1-12-14(9-5-11-17(12)20(22)23)18(21)19-16-10-4-7-13-6-2-3-8-15(13)16/h2-11H,1H3,(H,19,21)
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n/an/a 80n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15355
PNG
(2-methyl-3-nitro-N-[3-(trifluoromethyl)phenyl]benz...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3/c1-9-12(6-3-7-13(9)20(22)23)14(21)19-11-5-2-4-10(8-11)15(16,17)18/h2-8H,1H3,(H,19,21)
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n/an/a 80n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH) Mutant (R265A)


(Plasmodium falciparum)
BDBM15345
PNG
(Asinex compound no. 1 | N-(2,4-dichlorophenyl)naph...)
Show SMILES Clc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C17H11Cl2NO/c18-14-7-8-16(15(19)10-14)20-17(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,20,21)
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n/an/a 80n/an/an/an/an/an/a



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15354
PNG
(Asinex compound no. 9 | N-(3,4-dichlorophenyl)-2-m...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H10Cl2N2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,19)
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n/an/a 80n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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n/an/a 88n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345385
PNG
(CHEMBL1784580 | N-(Benzo[b]thiophen-5-yl)-5-methyl...)
Show SMILES Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1
Show InChI InChI=1S/C14H11N5S/c1-9-6-13(19-14(17-9)15-8-16-19)18-11-2-3-12-10(7-11)4-5-20-12/h2-8,18H,1H3
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n/an/a 90n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434232
PNG
(CHEMBL2385514)
Show SMILES OC(=O)c1cc(nc2ccc(Cl)cc12)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H14ClNO3/c23-15-8-11-20-18(12-15)19(22(25)26)13-21(24-20)14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-13H,(H,25,26)
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n/an/a 95n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15350
PNG
(ChemBridge compound no. 5 | N-(3-chloro-4-fluoroph...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C14H10ClFN2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)
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n/an/a 100n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345414
PNG
(CHEMBL1784567 | N-(4-Pentafluorosulfenylphenyl)-5-...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C12H10F5N5S/c1-8-6-11(22-12(20-8)18-7-19-22)21-9-2-4-10(5-3-9)23(13,14,15,16)17/h2-7,21H,1H3
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n/an/a 130n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50018008
PNG
(CHEMBL3289671 | US9238653, Table 5, Compound 43)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3
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n/an/a 130n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 150n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24403
PNG
(5,6-dimethyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1...)
Show SMILES Cc1nc2ncnn2c(Nc2ccc3ccccc3c2)c1C
Show InChI InChI=1S/C17H15N5/c1-11-12(2)20-17-18-10-19-22(17)16(11)21-15-8-7-13-5-3-4-6-14(13)9-15/h3-10,21H,1-2H3
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n/an/a 160n/an/an/an/a8.020



University of Texas Southwestern Medical Center at Dallas



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 51: 3649-53 (2008)


Article DOI: 10.1021/jm8001026
BindingDB Entry DOI: 10.7270/Q2PV6HNF
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345436
PNG
(5-Chloro-N-(4-trifluoromethyl)phenyl)-[1,2,4]triaz...)
Show SMILES FC(F)(F)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1
Show InChI InChI=1S/C12H7ClF3N5/c13-9-5-10(21-11(20-9)17-6-18-21)19-8-3-1-7(2-4-8)12(14,15)16/h1-6,19H
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n/an/a 170n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50018008
PNG
(CHEMBL3289671 | US9238653, Table 5, Compound 43)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3
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n/an/a 180n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345442
PNG
(CHEMBL1784577 | N-(3,5-Difluoro-4-(trifluoromethyl...)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H8F5N5/c1-6-2-10(23-12(21-6)19-5-20-23)22-7-3-8(14)11(9(15)4-7)13(16,17)18/h2-5,22H,1H3
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n/an/a 190n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24402
PNG
(5-ethyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a]...)
Show SMILES CCc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C17H15N5/c1-2-14-10-16(22-17(21-14)18-11-19-22)20-15-8-7-12-5-3-4-6-13(12)9-15/h3-11,20H,2H2,1H3
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n/an/a 190n/an/an/an/a8.020



University of Texas Southwestern Medical Center at Dallas



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 51: 3649-53 (2008)


Article DOI: 10.1021/jm8001026
BindingDB Entry DOI: 10.7270/Q2PV6HNF
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM24401
PNG
(N-(naphthalen-2-yl)-5-(trifluoromethyl)-[1,2,4]tri...)
Show SMILES FC(F)(F)c1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H10F3N5/c17-16(18,19)13-8-14(24-15(23-13)20-9-21-24)22-12-6-5-10-3-1-2-4-11(10)7-12/h1-9,22H
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n/an/a 210n/an/an/an/a8.020



University of Texas Southwestern Medical Center at Dallas



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 51: 3649-53 (2008)


Article DOI: 10.1021/jm8001026
BindingDB Entry DOI: 10.7270/Q2PV6HNF
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 210n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro...


J Med Chem 57: 5381-94 (2014)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345443
PNG
(CHEMBL586157 | N-(2,3-Dihydro1H-inden-5-yl)-5-meth...)
Show SMILES Cc1cc(Nc2ccc3CCCc3c2)n2ncnc2n1
Show InChI InChI=1S/C15H15N5/c1-10-7-14(20-15(18-10)16-9-17-20)19-13-6-5-11-3-2-4-12(11)8-13/h5-9,19H,2-4H2,1H3
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n/an/a 220n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345421
PNG
(CHEMBL600255 | N-(4-isopropylphenyl)-5-methyl-[1,2...)
Show SMILES CC(C)c1ccc(Nc2cc(C)nc3ncnn23)cc1
Show InChI InChI=1S/C15H17N5/c1-10(2)12-4-6-13(7-5-12)19-14-8-11(3)18-15-16-9-17-20(14)15/h4-10,19H,1-3H3
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n/an/a 220n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)


Article DOI: 10.1021/jm200265b
BindingDB Entry DOI: 10.7270/Q2FN16HS
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium berghei)
BDBM24400
PNG
(5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a...)
Show SMILES Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,20H,1H3
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n/an/a 230n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15357
PNG
(3-(2-methoxyphenyl)-1-naphthalen-1-ylurea | ChemBr...)
Show SMILES COc1ccccc1NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H16N2O2/c1-22-17-12-5-4-10-16(17)20-18(21)19-15-11-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H2,19,20,21)
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n/an/a 230n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH) Mutant (R265A)


(Plasmodium falciparum)
BDBM15357
PNG
(3-(2-methoxyphenyl)-1-naphthalen-1-ylurea | ChemBr...)
Show SMILES COc1ccccc1NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H16N2O2/c1-22-17-12-5-4-10-16(17)20-18(21)19-15-11-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H2,19,20,21)
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n/an/a 240n/an/an/an/an/an/a



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434236
PNG
(CHEMBL2385715)
Show SMILES CCCOc1ccc(cc1)-c1cc(C(O)=O)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C19H16ClNO3/c1-2-9-24-14-6-3-12(4-7-14)18-11-16(19(22)23)15-10-13(20)5-8-17(15)21-18/h3-8,10-11H,2,9H2,1H3,(H,22,23)
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n/an/a 260n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM15352
PNG
(ChemBridge compound no. 7 | N-(3,4-difluorophenyl)...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C14H10F2N2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,19)
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n/an/a 260n/an/an/an/a8.022



University of Texas Southwestern Medical Center



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Biol Chem 280: 21847-53 (2005)


Article DOI: 10.1074/jbc.M501100200
BindingDB Entry DOI: 10.7270/Q21G0JH3
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium berghei)
BDBM28843
PNG
(N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1...)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H9F4N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-9(10(14)5-8)13(15,16)17/h2-6,21H,1H3
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n/an/a 260n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
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