Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50470947
Substrate
n/a
Meas. Tech.
ChEMBL_54725 (CHEMBL668338)
IC50
2512±n/a nM
Citation
 Dunn, WJ; Hopfinger, AJ; Catana, C; Duraiswami, C Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regression, and 3-way factor analysis. J Med Chem 39:4825-32 (1996) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Dihydrofolate reductase (F31V) | dfrA17
Type:
n/a
Mol. Mass.:
17532.46
Organism:
Escherichia coli
Description:
n/a
Residue:
157
Sequence:
MKISLISAVSESGVIGSGPDIPWSVKGEQLLFKALTYNQWLLVGRKTFDSMGVLPNRKYAVVSKNGISSSNENVLVFPSIENALKELSKVTDHVYVSGGGQIYNSLIEKADIIHLSTVHVEVEGDIKFPIMPENFNLVFEQFFMSNINYTYQIWKKG
  
Inhibitor
Name:
BDBM50470947
Synonyms:
CHEMBL144153
Type:
Small organic molecule
Emp. Form.:
C15H18N4O3
Mol. Mass.:
302.3284
SMILES:
COc1cc(cc(OC)c1OC)C(=C)c1cnc(N)nc1N
Structure:
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