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BDBM50018011 Aubagio::CHEBI:68540::HMR-1726::TERIFLUNOMIDE

SMILES: C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=UTNUDOFZCWSZMS-YFHOEESVSA-N

Data: 9 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50018011   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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PubMed
n/an/a 64n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 440n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 356n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHODH assessed as decrease in DCIP using dihydroorotate as substrate measured every 30 seconds for 6 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 5.01E+3n/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: 860-77 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 163n/an/an/an/an/an/a



East China University of Science and Techology

Curated by ChEMBL


Assay Description
Inhibition of human DHODH using dihydroorotate substrate by DCIP assay


J Med Chem 58: 1123-39 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 1.00E+3n/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)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)