Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18490
Substrate
n/a
Meas. Tech.
ChEMBL_674962 (CHEMBL1272639)
IC50
3700±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:
BDBM18490
Synonyms:
6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine | JMC517532 Compound 4 | Propargyl-linked, 5 | Propargyl-substituted antifolate, 7 | TMP derivative with propargyl-based linker, 16
Type:
Small organic molecule
Emp. Form.:
C17H20N4O3
Mol. Mass.:
328.3657
SMILES:
COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Structure:
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