Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50058401
Substrate
n/a
Meas. Tech.
ChEMBL_52830 (CHEMBL665036)
IC50
170±n/a nM
Citation
 Rosowsky, A; Forsch, RA; Queener, SF Inhibition of Pneumocystis carinii, Toxoplasma gondii, and Mycobacterium avium dihydrofolate reductases by 2,4-diamino-5-[2-methoxy-5-(omega-carboxyalkyloxy)benzyl]pyrimidines: marked improvement in potency relative to trimethoprim and species selectivity relative to piritrexim. J Med Chem 45:233-41 (2001) [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:
BDBM50058401
Synonyms:
2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl]-6-ethylpyrimidine | 2,4-Diamino-5-{3-[3-[2-(acetyloxy) ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl}-6-ethylpyrimidine | 2-benzyl[2-chloro-5-(2,4-diamino-6-ethyl-5-pyrimidinyl)phenylazo]aminoethyl acetate | 2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate | ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER | CHEMBL55764
Type:
Small organic molecule
Emp. Form.:
C23H26ClN7O2
Mol. Mass.:
467.951
SMILES:
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Structure:
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