Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18496
Substrate
n/a
Meas. Tech.
ChEMBL_674962 (CHEMBL1272639)
Ki
9810±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:
BDBM18496
Synonyms:
5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine | JMC517532 Compound 10 | Propargyl-linked, 8 | Propargyl-substituted antifolate, 10 | TMP derivative with propargyl-based linker, 28
Type:
Small organic molecule
Emp. Form.:
C18H22N4O4
Mol. Mass.:
358.3917
SMILES:
COC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Structure:
Search PDB for entries with ligand similarity: