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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50110765
Substrate
n/a
Meas. Tech.
ChEMBL_302861 (CHEMBL828776)
Ki
0.920±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:
BDBM50110765
Synonyms:
5-(2,4-Dichloro-phenyl)-6-ethyl-pyrimidine-2,4-diamine | CHEMBL22357
Type:
Small organic molecule
Emp. Form.:
C12H12Cl2N4
Mol. Mass.:
283.156
SMILES:
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1Cl |(16.23,-12.77,;16.23,-11.24,;14.87,-10.5,;13.58,-11.31,;12.22,-10.56,;10.9,-11.4,;12.16,-9.04,;13.48,-8.22,;13.45,-6.69,;14.84,-8.96,;16.13,-8.14,;16.1,-6.62,;17.39,-5.81,;18.75,-6.54,;20.1,-5.75,;18.81,-8.08,;17.49,-8.88,;17.49,-10.41,)|
Structure:
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