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
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 64 | n/a | n/a | n/a | n/a | 8.0 | n/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 Structure (crystal) | ||||||||||||
Dihydroorotate Dehydrogenase (DHODH) (Rattus norvegicus (rat)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington Curated by ChEMBL | Assay Description Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay | J Med Chem 63: 4929-4956 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate Dehydrogenase (DHODH) (Rattus norvegicus (rat)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm501446r BindingDB Entry DOI: 10.7270/Q2K9396J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 163 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm501127s BindingDB Entry DOI: 10.7270/Q21C1ZK9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut Pasteur Curated by ChEMBL | Assay Description Inhibition of human recombinant DHODH | J Med Chem 58: 5579-98 (2015) Article DOI: 10.1021/acs.jmedchem.5b00606 BindingDB Entry DOI: 10.7270/Q20V8FJT | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 356 | n/a | n/a | n/a | n/a | n/a | n/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 | Bioorg Med Chem Lett 26: 3064-6 (2016) BindingDB Entry DOI: 10.7270/Q2GM8972 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 388 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Torino Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s... | Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 388 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Turin Curated by ChEMBL | Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC... | J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article | n/a | n/a | 1.91E+5 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (quinone), mitochondrial (Schistosoma mansoni) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo Curated by ChEMBL | Assay Description Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay | Eur J Med Chem 167: 357-366 (2019) Article DOI: 10.1016/j.ejmech.2019.02.018 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 312 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo Curated by ChEMBL | Assay Description Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay | Eur J Med Chem 167: 357-366 (2019) Article DOI: 10.1016/j.ejmech.2019.02.018 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (quinone), mitochondrial (Schistosoma mansoni) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Turin (UniTo) Curated by ChEMBL | Assay Description Inhibition of Schistosoma mansoni DHODH | Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111681 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Turin (UniTo) Curated by ChEMBL | Assay Description Inhibition of human DHODH | Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111681 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Homo sapiens (Human)) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington Curated by ChEMBL | Assay Description Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay | J Med Chem 63: 4929-4956 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Mus musculus) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington Curated by ChEMBL | Assay Description Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay | J Med Chem 63: 4929-4956 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydroorotate dehydrogenase (Mus musculus) | BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |