Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18494
Substrate
n/a
Meas. Tech.
ChEMBL_674962 (CHEMBL1272639)
IC50
14500±n/a nM
Citation
 Beierlein, JM; Karri, NG; Anderson, AC Targeted mutations of Bacillus anthracis dihydrofolate reductase condense complex structure-activity relationships. J Med Chem 53:7327-36 (2010) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Dihydrofolate Reductase (DHFR) | baDHFR
Type:
Enzyme
Mol. Mass.:
19120.62
Organism:
Bacillus anthracis
Description:
baDHFR was expressed in E. coli BL21, and purified to homogeneity.
Residue:
162
Sequence:
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
  
Inhibitor
Name:
BDBM18494
Synonyms:
3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol | JMC517532 Compound 9 | Propargyl-linked, 7 | Propargyl-substituted antifolate, 9 | TMP derivative with propargyl-based linker, 25
Type:
Small organic molecule
Emp. Form.:
C17H20N4O4
Mol. Mass.:
344.3651
SMILES:
COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Structure:
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