Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM31788
Substrate
BDBM18044
Meas. Tech.
Thymidylate Synthase (TS) Assay
IC50
>3000±n/a nM
Citation
 Gangjee, A; Li, W; Kisliuk, RL; Cody, V; Pace, J; Piraino, J; Makin, J Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents. J Med Chem 52:4892-902 (2009) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Bacterial dihydrofolate reductase | Tetrahydrofolate dehydrogenase | Dihydrofolate Reductase (DHFR) | DYR_ECOLI | folA | tmrA
Type:
Enzyme
Mol. Mass.:
17991.61
Organism:
Escherichia coli (strain K12)
Description:
E. coli DHFR was expressed in BL21, and purified to homogeneity.
Residue:
159
Sequence:
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
  
Inhibitor
Name:
BDBM31788
Synonyms:
thieno[2,3-d]pyrimidine deriv., 2k
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18044
Synonyms:
(S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | (2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: