Reaction Details Report a problem with these data
Target
Dihydrofolate reductase
Ligand
BDBM50165442
Substrate
n/a
Meas. Tech.
ChEMBL_304977 (CHEMBL877466)
IC50
2800±n/a nM
Citation
 Gangjee, A; Jain, HD; Kisliuk, RL Novel 2-amino-4-oxo-5-arylthio-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase. Bioorg Med Chem Lett 15:2225-30 (2005) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
n/a
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 304977
Components:
This complex has 1 components.
Component 1
Name:
Dihydrofolate reductase
Synonyms:
Bacterial dihydrofolate reductase | DYR_ECOLI | Dihydrofolate Reductase (DHFR) | Tetrahydrofolate dehydrogenase | folA | tmrA
Type:
Enzyme
Mol. Mass.:
17991.61
Organism:
Escherichia coli
Description:
E. coli DHFR was expressed in BL21, and purified to homogeneity.
Residue:
159
Sequence:
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
  
Component 2
Name:
Dihydrofolate reductase
Synonyms:
Dihydrofolate reductase (DHFR) | Tetrahydrofolate dehydrogenase
Type:
Enzyme
Mol. Mass.:
19884.75
Organism:
Mycobacterium avium
Description:
Recombinant Mycobacterium avium DHFR expressed in E. coli.
Residue:
181
Sequence:
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS
  
Inhibitor
Name:
BDBM50165442
Synonyms:
2-Amino-5-(4-bromo-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one | CHEMBL195782
Type:
Small organic molecule
Emp. Form.:
C13H11BrN4OS
Mol. Mass.:
351.222
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
Structure:
Search PDB for entries with ligand similarity: