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BDBM29031 cyanohydroxybutenamide, 21

SMILES: CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=GALRKEBJYLVKQJ-UHFFFAOYNA-N

Data: 2 KI  2 IC50

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 2 hits for monomerid = 29031   
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 (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM29031
PNG
(cyanohydroxybutenamide, 21)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1c(Cl)cccc1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEBI
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+3 -8.07 1.02E+4n/an/an/an/a8.025



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 (docked)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM29031
PNG
(cyanohydroxybutenamide, 21)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1Cl)-c1c(Cl)cccc1Cl
Show InChI InChI=1/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEBI
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+3n/a 1.65E+4n/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