BindingDB logo
myBDB logout

PDB code 1D3H

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 26 hits 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

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
30n/a 260n/an/an/an/an/an/a



University of Leeds



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 50: 186-91 (2007)


Article DOI: 10.1021/jm060687j
BindingDB Entry DOI: 10.7270/Q2T43RB5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
32n/a 261n/an/an/an/an/an/a



University of Leeds



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 2683-93 (2009)


Article DOI: 10.1021/jm800963t
BindingDB Entry DOI: 10.7270/Q2PN93ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
2.70E+3n/an/an/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibitory activity against rat dihydroorotate dehydrogenase


Bioorg Med Chem Lett 15: 4854-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.053
BindingDB Entry DOI: 10.7270/Q2HX1C7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Universit£ di Torino

Curated by ChEMBL


Assay Description
Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay


Eur J Med Chem 46: 383-92 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.029
BindingDB Entry DOI: 10.7270/Q2SQ90NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol...


Eur J Med Chem 49: 102-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.038
BindingDB Entry DOI: 10.7270/Q2H995NC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)

  (326/366 = 89%)
(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of rat dihydroorotate dehydrogenase


Bioorg Med Chem Lett 21: 7268-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.052
BindingDB Entry DOI: 10.7270/Q2N87B6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
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

  (323/366 = 88%)
(Mus musculus)
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



State Key Laboratory of Bioreactor Engineering

Curated by ChEMBL


Assay Description
Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay


J Med Chem 55: 8341-9 (2012)


Article DOI: 10.1021/jm300630p
BindingDB Entry DOI: 10.7270/Q2XP762X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 137n/an/an/an/an/an/a



State Key Laboratory of Bioreactor Engineering

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measur...


J Med Chem 56: 7911-24 (2013)


Article DOI: 10.1021/jm400938g
BindingDB Entry DOI: 10.7270/Q2S183XG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (323/366 = 88%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (323/366 = 88%)
(Mus musculus)
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 156n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse dihydroorotate dehydrogenase


Bioorg Med Chem Lett 15: 4854-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.053
BindingDB Entry DOI: 10.7270/Q2HX1C7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm501127s
BindingDB Entry DOI: 10.7270/Q21C1ZK9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Immunosuppressive activity of the compound expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)


Bioorg Med Chem Lett 8: 2203-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00365-5
BindingDB Entry DOI: 10.7270/Q2QN65X4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
n/an/a 230n/an/an/an/an/an/a



NOVARTIS Pharma, Inc.



Assay Description
Spectrophotometric assay using crude human, recombinant DHODHase.


Bioorg Chem 25: 233-238 (1997)


BindingDB Entry DOI: 10.7270/Q2W37TVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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


Bioorg Med Chem Lett 26: 3064-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.016
BindingDB Entry DOI: 10.7270/Q2GM8972
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 420n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay


Bioorg Med Chem Lett 15: 4854-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.053
BindingDB Entry DOI: 10.7270/Q2HX1C7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 435n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)


Bioorg Med Chem Lett 14: 55-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.021
BindingDB Entry DOI: 10.7270/Q2XS5TS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm500481t
BindingDB Entry DOI: 10.7270/Q2WM1FZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/acs.jmedchem.5b00606
BindingDB Entry DOI: 10.7270/Q20V8FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 1.08E+3n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase


Bioorg Med Chem Lett 21: 7268-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.052
BindingDB Entry DOI: 10.7270/Q2N87B6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase

  (367/367 = 100%)
(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-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)


Article DOI: 10.1021/jm501446r
BindingDB Entry DOI: 10.7270/Q2K9396J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output