Reaction Details Report a problem with these data
Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM25826
Substrate
BDBM18044
Meas. Tech.
DHFR Inhibition Assay
pH
7±n/a
Temperature
298.15±n/a K
IC50
1.1±0.1 nM
Citation
 Bolstad, DB; Bolstad, ES; Frey, KM; Wright, DL; Anderson, AC Structure-based approach to the development of potent and selective inhibitors of dihydrofolate reductase from cryptosporidium. J Med Chem 51:6839-52 (2008) [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:
BDBM25826
Synonyms:
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine | propargyl-based inhibitor, R-10a
Type:
Small organic molecule
Emp. Form.:
C22H22N4O
Mol. Mass.:
358.4363
SMILES:
COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18044
Synonyms:
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | (S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
C19H21N7O6
Mol. Mass.:
443.4133
SMILES:
Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27|
Structure:
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