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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50058024
Substrate
n/a
Meas. Tech.
ChEMBL_1451455 (CHEMBL3364304)
IC50
49±n/a nM
Citation
 Kumar, VP; Cisneros, JA; Frey, KM; Castellanos-Gonzalez, A; Wang, Y; Gangjee, A; White, AC; Jorgensen, WL; Anderson, KS Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg Med Chem Lett 24:4158-61 (2014) [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:
BDBM50058024
Synonyms:
CHEMBL2426247
Type:
Small organic molecule
Emp. Form.:
C19H19N5O6
Mol. Mass.:
413.3841
SMILES:
Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Structure:
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