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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50004833   
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


(Plasmodium falciparum (isolate 3D7))
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 100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50486278
PNG
(CHEMBL2234183)
Show SMILES Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C18H14ClNO/c1-12-6-9-17(16(19)10-12)20-18(21)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,20,21)
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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM15356
PNG
(1-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]ure...)
Show SMILES FC(F)(F)c1ccccc1NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)14-9-3-4-10-16(14)23-17(24)22-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H2,22,23,24)
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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM15348
PNG
(ChemBridge compound no. 3 | N-(2-fluorophenyl)naph...)
Show SMILES Fc1ccccc1NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C17H12FNO/c18-15-7-3-4-8-16(15)19-17(20)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,20)
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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50486279
PNG
(CHEMBL2234190)
Show SMILES Cc1cccc(NC(=O)c2cccc(c2C)[N+]([O-])=O)c1
Show InChI InChI=1S/C15H14N2O3/c1-10-5-3-6-12(9-10)16-15(18)13-7-4-8-14(11(13)2)17(19)20/h3-9H,1-2H3,(H,16,18)
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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM15358
PNG
(3-(4-chlorophenyl)-1-quinolin-8-ylurea | Asinex co...)
Show SMILES Clc1ccc(NC(=O)Nc2cccc3cccnc23)cc1
Show InChI InChI=1S/C16H12ClN3O/c17-12-6-8-13(9-7-12)19-16(21)20-14-5-1-3-11-4-2-10-18-15(11)14/h1-10H,(H2,19,20,21)
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TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM16093
PNG
(2-[(biphenyl-4-ylcarbonyl)(methyl)amino]benzoic ac...)
Show SMILES CN(C(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1C(O)=O
Show InChI InChI=1S/C21H17NO3/c1-22(19-10-6-5-9-18(19)21(24)25)20(23)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,24,25)
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n/an/a 4.27E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM16095
PNG
(2-[(6-bromonaphthalene-2-)(methyl)amido]benzoic ac...)
Show SMILES CN(C(=O)c1ccc2cc(Br)ccc2c1)c1ccccc1C(O)=O
Show InChI InChI=1S/C19H14BrNO3/c1-21(17-5-3-2-4-16(17)19(23)24)18(22)14-7-6-13-11-15(20)9-8-12(13)10-14/h2-11H,1H3,(H,23,24)
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n/an/a 9.33E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM16096
PNG
(2-[(6-bromonaphthalene-2-)amido]benzoic acid | 2-{...)
Show SMILES OC(=O)c1ccccc1NC(=O)c1ccc2cc(Br)ccc2c1
Show InChI InChI=1S/C18H12BrNO3/c19-14-8-7-11-9-13(6-5-12(11)10-14)17(21)20-16-4-2-1-3-15(16)18(22)23/h1-10H,(H,20,21)(H,22,23)
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n/an/a 1.41E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM16094
PNG
(2-[(4-phenylbenzene)amido]benzoic acid | 2-[(biphe...)
Show SMILES OC(=O)c1ccccc1NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H15NO3/c22-19(21-18-9-5-4-8-17(18)20(23)24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
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n/an/a 1.55E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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 1.91E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50054557
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-nitro-phe...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)C(=C=[N-])C(=[OH+])C2CC2)cc1
Show InChI InChI=1S/C13H10N3O4/c14-7-11(12(17)8-1-2-8)13(18)15-9-3-5-10(6-4-9)16(19)20/h3-6,8H,1-2H2,(H,15,18)/q-1/p+1
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n/an/a 5.37E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50054587
PNG
((Z)-2-Cyano-N-(4-cyano-phenyl)-3-cyclopropyl-3-hyd...)
Show SMILES O=C(Nc1ccc(cc1)C#N)C(C#N)C(=O)C1CC1
Show InChI InChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19)
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n/an/a 7.08E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50054547
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-p-tolyl-acry...)
Show SMILES Cc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H14N2O2/c1-9-2-6-11(7-3-9)16-14(18)12(8-15)13(17)10-4-5-10/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)
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Article
n/an/a 8.71E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50486277
PNG
(CHEMBL141732)
Show SMILES O\C(C1CC1)=C(\C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,20H,1-2H2,(H,19,21)/b12-11-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
n/an/a 1.07E+6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectr...


Citation and Details

Article DOI: 10.1007/s00044-010-9323-4
BindingDB Entry DOI: 10.7270/Q2JQ13W3
More data for this
Ligand-Target Pair