Reaction Details Report a problem with these data
Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50110776
Substrate
n/a
Meas. Tech.
ChEMBL_216587 (CHEMBL821379)
Ki
2.2±n/a nM
Citation
 Sirichaiwat, C; Intaraudom, C; Kamchonwongpaisan, S; Vanichtanankul, J; Thebtaranonth, Y; Yuthavong, Y Target guided synthesis of 5-benzyl-2,4-diamonopyrimidines: their antimalarial activities and binding affinities to wild type and mutant dihydrofolate reductases from Plasmodium falciparum. J Med Chem 47:345-54 (2004) [PubMed]  Article 
Target
Name:
Bifunctional dihydrofolate reductase-thymidylate synthase
Synonyms:
DHFR-TS | DRTS_PLAFK | Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 | Dihydrofolate reductase | PfDHFR-TS double mutant (C59R+S108N)
Type:
Enzyme
Mol. Mass.:
71822.51
Organism:
Plasmodium falciparum (isolate K1 / Thailand)
Description:
The mutant clone was prepared by cassette mutagenesis using wildtype pfDHFR as a template, and expressed in E. coli.
Residue:
608
Sequence:
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
  
Inhibitor
Name:
BDBM50110776
Synonyms:
5-(4-(benzyloxy)-3-methoxybenzyl)pyrimidine-2,4-diamine | 5-(4-Benzyloxy-3-methoxy-benzyl)-pyrimidine-2,4-diamine | CHEMBL22146
Type:
Small organic molecule
Emp. Form.:
C19H20N4O2
Mol. Mass.:
336.3877
SMILES:
COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
Structure:
Search PDB for entries with ligand similarity: