Reaction Details Report a problem with these data
Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM18496
Substrate
BDBM18044
Meas. Tech.
Determination of IC50
pH
7±n/a
Temperature
298.15±n/a K
IC50
5000±300 nM
Citation
 Pelphrey, PM; Popov, VM; Joska, TM; Beierlein, JM; Bolstad, ES; Fillingham, YA; Wright, DL; Anderson, AC Highly efficient ligands for dihydrofolate reductase from Cryptosporidium hominis and Toxoplasma gondii inspired by structural analysis. J Med Chem 50:940-50 (2007) [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:
BDBM18496
Synonyms:
5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine | JMC517532 Compound 10 | Propargyl-linked, 8 | Propargyl-substituted antifolate, 10 | TMP derivative with propargyl-based linker, 28
Type:
Small organic molecule
Emp. Form.:
C18H22N4O4
Mol. Mass.:
358.3917
SMILES:
COC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
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:
Search PDB for entries with ligand similarity: