Reaction Details Report a problem with these data
Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM25819
Substrate
n/a
Meas. Tech.
Spectrophotometric Enzyme Assay
IC50
2.1±n/a nM
Citation
 Anderson, AC; Wright, DL; Frey, KM; Paulsen, JL; Scocchera, EW; Viswanathan, K Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase US Patent  US8853228 Publication Date 10/7/2014 
Target
Name:
Bifunctional dihydrofolate reductase-thymidylate synthase
Synonyms:
ChDHFR-TS | Dihydrofolate Reductase (DHFR)
Type:
Enzyme
Mol. Mass.:
60186.98
Organism:
Cryptosporidium hominis
Description:
ChDHFR-TS was expressed in E. coli and purified using a methotrexate agarose column.
Residue:
521
Sequence:
MSEKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQEKKTLQNCDPARGQLKSIDDTVDLLGEIFGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVGVDQLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDNCLSCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAHIYENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPTIKMDMAV
  
Inhibitor
Name:
BDBM25819
Synonyms:
5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine | Biphenyl antifolate, 5 | propargyl-based inhibitor, 10b (+/-)
Type:
Small organic molecule
Emp. Form.:
C23H24N4O
Mol. Mass.:
372.4629
SMILES:
COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Structure:
Search PDB for entries with ligand similarity: