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PubMed code 25626527

Compile data set for download or QSAR
Found 6 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 (quinone), mitochondrial


(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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Article
PubMed
n/an/a 64n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM163707
PNG
(Cyclo L-OH-Pro-L-Phe (Fr. 1-4))
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](Cc1ccccc1)NC2=O |r|
Show InChI InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11+,12+/m1/s1
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Article
PubMed
n/an/a 773n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM163711
PNG
(Cyclo L-Pro-L-Val (Fr. 2-1))
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM163709
PNG
(Cyclo L-Pro-L-Leu (Fr. 1-6))
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM163710
PNG
(Cyclo L-Pro-L-Phe (Fr. 2-2))
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 |r|
Show InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM163708
PNG
(Cyclo L-Pro-L-Ile (Fr. 1-5))
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
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PC cid
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/a8.0n/a



Chinese Academy of Sciences



Assay Description
Recombinant human DHODH (final enzyme concentration between 20 and 60 nM in the assay well) were incubated at 37 °C in 50 mM Tris-HCl, 0.1% Triton X-...


Chem Biol Drug Des 86: 626-36 (2015)


Article DOI: 10.1111/cbdd.12530
BindingDB Entry DOI: 10.7270/Q2JH3JXM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%