Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM18494
Substrate
BDBM18044
Meas. Tech.
Enzyme Inhibition Assay
pH
7±n/a
Temperature
298.15±n/a K
IC50
14500±n/a nM
Citation
 Beierlein, JM; Frey, KM; Bolstad, DB; Pelphrey, PM; Joska, TM; Smith, AE; Priestley, ND; Wright, DL; Anderson, AC Synthetic and Crystallographic Studies of a New Inhibitor Series Targeting Bacillus anthracis Dihydrofolate Reductase. J Med Chem 51:7532-40 (2008) [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:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18044
Synonyms:
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | (S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
C19H21N7O6
Mol. Mass.:
443.4133
SMILES:
Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27|
Structure:
Search PDB for entries with ligand similarity: