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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50110772
Substrate
n/a
Meas. Tech.
ChEMBL_302861 (CHEMBL828776)
Ki
0.7±n/a nM
Citation
 Parenti, MD; Pacchioni, S; Ferrari, AM; Rastelli, G Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach. J Med Chem 47:4258-67 (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:
BDBM50110772
Synonyms:
5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine-2,4-diamine | CHEMBL21691
Type:
Small organic molecule
Emp. Form.:
C19H19ClN4
Mol. Mass.:
338.834
SMILES:
Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Structure:
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