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BDBM28817 5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine::DSM74::triazolopyrimidine-based compound, DSM74

SMILES: Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2ncnc2n1

InChI Key: InChIKey=LRHHXKBKRNNFRV-UHFFFAOYSA-N

Data: 8 IC50

PDB links: 1 PDB ID matches this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 28817   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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
PDB
MMDB

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PDB
Article
PubMed
n/an/a 280n/an/an/an/a8.020



University of Washington at Seattle



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: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium berghei)
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
KEGG

GoogleScholar
DrugBank
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



University of Washington at Seattle



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: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(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>1.00E+5n/an/an/an/an/an/a



University of Washington at Seattle



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: 1864-72 (2009)


Article DOI: 10.1021/jm801343r
BindingDB Entry DOI: 10.7270/Q2QN653C
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
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
PDB
MMDB

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Texas 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
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
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
PDB
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Texas 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
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
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
PDB
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Texas 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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
DrugBank
PC cid
PC sid
PDB
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Patents


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PDB
Article
PubMed
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)