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PubMed code 24782313

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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 (DHODH)


(Plasmodium falciparum)
BDBM50379156
PNG
(CHEMBL2012958 | Genz-669178)
Show SMILES Cc1nc2c(cccc2n1-c1ccc(s1)C(=O)NC1CC1)C#N
Show InChI InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)
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PubMed
n/an/a 80n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM28817
PNG
(5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]tria...)
Show SMILES Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
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n/an/a 380n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM231630
PNG
(GSK3)
Show SMILES CCSc1nnc(C2CCCN(CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C2)n1CC
Show InChI InChI=1S/C20H25ClF3N5OS/c1-3-29-18(26-27-19(29)31-4-2)13-6-5-9-28(11-13)12-17(30)25-16-10-14(20(22,23)24)7-8-15(16)21/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,25,30)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM231628
PNG
(IDI-6253)
Show SMILES Cc1nnc2c3ccccc3c(nn12)N1CCc2ccccc2C1
Show InChI InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM231628
PNG
(IDI-6253)
Show SMILES Cc1nnc2c3ccccc3c(nn12)N1CCc2ccccc2C1
Show InChI InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
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n/an/a 3.80E+3n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM231629
PNG
(IDI-6273)
Show SMILES CCOc1cccc(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
Show InChI InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
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n/an/a 1.35E+4n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM231629
PNG
(IDI-6273)
Show SMILES CCOc1cccc(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
Show InChI InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM231630
PNG
(GSK3)
Show SMILES CCSc1nnc(C2CCCN(CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C2)n1CC
Show InChI InChI=1S/C20H25ClF3N5OS/c1-3-29-18(26-27-19(29)31-4-2)13-6-5-9-28(11-13)12-17(30)25-16-10-14(20(22,23)24)7-8-15(16)21/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,25,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50379156
PNG
(CHEMBL2012958 | Genz-669178)
Show SMILES Cc1nc2c(cccc2n1-c1ccc(s1)C(=O)NC1CC1)C#N
Show InChI InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM28817
PNG
(5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]tria...)
Show SMILES Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Harvard School of Public Health



Assay Description
Substrate-dependent inhibition of recombinant PfDHODH protein was assessed in an in vitro assay in 384-well clear plates (Corning 3702) as described ...


J Biol Chem 289: 17980-95 (2014)


Article DOI: 10.1074/jbc.M114.558353
BindingDB Entry DOI: 10.7270/Q27P8X8G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%