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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50528944
Substrate
n/a
Meas. Tech.
ChEMBL_1906827 (CHEMBL4409185)
IC50
28000±n/a nM
Citation
 Czyzyk, DJ; Valhondo, M; Deiana, L; Tirado-Rives, J; Jorgensen, WL; Anderson, KS Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur J Med Chem 183:0 (2019) [PubMed]  Article 
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:
BDBM50528944
Synonyms:
CHEMBL4591345
Type:
Small organic molecule
Emp. Form.:
C21H16ClN5O4
Mol. Mass.:
437.836
SMILES:
Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(Cl)ccc3C(O)=O)c2c(=O)[nH]1
Structure:
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