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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'heikkilä' and Initial = 't'   
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))
BDBM29034
PNG
(cyanohydroxybutenamide, 24)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(c(Cl)c1)-c1ccccc1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,14H,1H3,(H,21,23)
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2.70n/a 22n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29026
PNG
(CHEMBL142996 | cyanocyclopropylpropenamide, 11)
Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1
Show InChI InChI=1/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)
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7n/a 53n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29025
PNG
(cyanohydroxybutenamide, 10)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,19,21)
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11n/a 90n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29024
PNG
(CHEMBL141732 | cyanocyclopropylpropenamide, 4)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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14n/a 117n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29039
PNG
(cyanohydroxybutenamide, 29)
Show SMILES CCOc1cccc(c1)-c1ccc(NC(=O)C(C#N)C(C)=O)cc1
Show InChI InChI=1/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,18H,3H2,1-2H3,(H,21,23)
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16n/a 130n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29037
PNG
(cyanohydroxybutenamide, 27)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1ccccc1Cl
Show InChI InChI=1/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,15H,1H3,(H,20,22)
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16n/a 130n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29028
PNG
(cyanohydroxybutenamide, 18)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1C(F)(F)F)-c1ccccc1Cl
Show InChI InChI=1/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,13H,1H3,(H,24,26)
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21n/a 170n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29027
PNG
(cyanohydroxybutenamide, 17)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1ccccc1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)13(9-20)17(23)21-16-7-6-11(8-15(16)19)12-4-2-3-5-14(12)18/h2-8,13H,1H3,(H,21,23)
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22n/a 180n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29035
PNG
(cyanohydroxybutenamide, 25)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(c(Cl)c1)-c1cccc(Cl)c1
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)15(9-20)17(23)21-13-5-6-14(16(19)8-13)11-3-2-4-12(18)7-11/h2-8,15H,1H3,(H,21,23)
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23n/a 190n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29036
PNG
(cyanohydroxybutenamide, 26)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-12-7-5-11(6-8-12)13-3-2-4-15(18)16(13)19/h2-8,14H,1H3,(H,21,23)
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25n/a 200n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29029
PNG
(cyanohydroxybutenamide, 19)
Show SMILES COc1ccccc1-c1ccc(NC(=O)C(C#N)C(C)=O)c(Cl)c1
Show InChI InChI=1/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,14H,1-2H3,(H,21,23)
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25n/a 200n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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32n/a 261n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29038
PNG
(cyanohydroxybutenamide, 28)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1ccccc1
Show InChI InChI=1/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22)
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39n/a 320n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29030
PNG
(cyanohydroxybutenamide, 20)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)12(8-21)17(24)22-15-6-5-10(7-14(15)19)11-3-2-4-13(18)16(11)20/h2-7,12H,1H3,(H,22,24)
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40n/a 330n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29032
PNG
(cyanohydroxybutenamide, 22)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1cccc(Cl)c1
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-16-6-5-12(8-15(16)19)11-3-2-4-13(18)7-11/h2-8,14H,1H3,(H,21,23)
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190n/a 1.52E+3n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29027
PNG
(cyanohydroxybutenamide, 17)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1ccccc1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)13(9-20)17(23)21-16-7-6-11(8-15(16)19)12-4-2-3-5-14(12)18/h2-8,13H,1H3,(H,21,23)
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480 -36.1 4.00E+3n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29028
PNG
(cyanohydroxybutenamide, 18)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1C(F)(F)F)-c1ccccc1Cl
Show InChI InChI=1/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,13H,1H3,(H,24,26)
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730 -35.0 6.20E+3n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29029
PNG
(cyanohydroxybutenamide, 19)
Show SMILES COc1ccccc1-c1ccc(NC(=O)C(C#N)C(C)=O)c(Cl)c1
Show InChI InChI=1/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,14H,1-2H3,(H,21,23)
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1.00E+3 -34.2 8.60E+3n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29030
PNG
(cyanohydroxybutenamide, 20)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)12(8-21)17(24)22-15-6-5-10(7-14(15)19)11-3-2-4-13(18)16(11)20/h2-7,12H,1H3,(H,22,24)
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1.20E+3 -33.8 9.90E+3n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29031
PNG
(cyanohydroxybutenamide, 21)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1c(Cl)cccc1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
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1.20E+3 -33.8 1.02E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29031
PNG
(cyanohydroxybutenamide, 21)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1c(Cl)cccc1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
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2.00E+3n/a 1.65E+4n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29025
PNG
(cyanohydroxybutenamide, 10)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,19,21)
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3.00E+3 -31.5 2.57E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29036
PNG
(cyanohydroxybutenamide, 26)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-12-7-5-11(6-8-12)13-3-2-4-15(18)16(13)19/h2-8,14H,1H3,(H,21,23)
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3.20E+3 -31.4 2.72E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29037
PNG
(cyanohydroxybutenamide, 27)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)-c1ccccc1Cl
Show InChI InChI=1/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,15H,1H3,(H,20,22)
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5.60E+3 -30.0 4.74E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29032
PNG
(cyanohydroxybutenamide, 22)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1cccc(Cl)c1
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-16-6-5-12(8-15(16)19)11-3-2-4-13(18)7-11/h2-8,14H,1H3,(H,21,23)
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5.80E+3 -29.9 4.91E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29038
PNG
(cyanohydroxybutenamide, 28)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1ccccc1
Show InChI InChI=1/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22)
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6.00E+3 -29.8 5.11E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29033
PNG
(cyanohydroxybutenamide, 23)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1C(F)(F)F)-c1cccc(Cl)c1
Show InChI InChI=1/C18H12ClF3N2O2/c1-10(25)14(9-23)17(26)24-16-6-5-12(8-15(16)18(20,21)22)11-3-2-4-13(19)7-11/h2-8,14H,1H3,(H,24,26)
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6.80E+3 -29.5 5.72E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29033
PNG
(cyanohydroxybutenamide, 23)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1C(F)(F)F)-c1cccc(Cl)c1
Show InChI InChI=1/C18H12ClF3N2O2/c1-10(25)14(9-23)17(26)24-16-6-5-12(8-15(16)18(20,21)22)11-3-2-4-13(19)7-11/h2-8,14H,1H3,(H,24,26)
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1.07E+4n/a 8.66E+4n/an/an/an/an/an/a



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29024
PNG
(CHEMBL141732 | cyanocyclopropylpropenamide, 4)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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1.10E+4 -28.3 9.25E+4n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29034
PNG
(cyanohydroxybutenamide, 24)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(c(Cl)c1)-c1ccccc1Cl
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,14H,1H3,(H,21,23)
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2.05E+4 -26.8 1.65E+5n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29039
PNG
(cyanohydroxybutenamide, 29)
Show SMILES CCOc1cccc(c1)-c1ccc(NC(=O)C(C#N)C(C)=O)cc1
Show InChI InChI=1/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,18H,3H2,1-2H3,(H,21,23)
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2.15E+4 -26.6 1.82E+5n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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2.20E+4 -26.6 1.90E+5n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29026
PNG
(CHEMBL142996 | cyanocyclopropylpropenamide, 11)
Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1
Show InChI InChI=1/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)
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PubMed
2.60E+4 -26.2 2.24E+5n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29035
PNG
(cyanohydroxybutenamide, 25)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(c(Cl)c1)-c1cccc(Cl)c1
Show InChI InChI=1/C17H12Cl2N2O2/c1-10(22)15(9-20)17(23)21-13-5-6-14(16(19)8-13)11-3-2-4-12(18)7-11/h2-8,15H,1H3,(H,21,23)
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2.80E+4 -26.0 2.37E+5n/an/an/an/a8.025



University of Leeds



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: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)