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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50452176
Substrate
n/a
Meas. Tech.
ChEMBL_1747170 (CHEMBL4181680)
IC50
56±n/a nM
Citation
 Chen, W; Huang, Z; Wang, W; Mao, F; Guan, L; Tang, Y; Jiang, H; Li, J; Huang, J; Jiang, L; Zhu, J Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely. Bioorg Med Chem 25:6467-6478 (2017) [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:
BDBM50452176
Synonyms:
CHEMBL4213904
Type:
Small organic molecule
Emp. Form.:
C24H23N7O3
Mol. Mass.:
457.4845
SMILES:
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)ccc2n1
Structure:
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