Reaction Details |
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Target | Bifunctional dihydrofolate reductase-thymidylate synthase |
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Ligand | BDBM50090069 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_302861 (CHEMBL828776) |
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Ki | 1.1±n/a nM |
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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 Chem47:4258-67 (2004) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Bifunctional dihydrofolate reductase-thymidylate synthase |
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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: | MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRA
VTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLS
NRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIK
KIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCI
KGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKE
EKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKF
DLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFH
REVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVK
DLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQP
AQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHE
KISMDMAA
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BDBM50090069 |
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n/a |
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Name | BDBM50090069 |
Synonyms: | 1-(3,4-Dichloro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine | CHEMBL92583 |
Type | Small organic molecule |
Emp. Form. | C11H13Cl2N5 |
Mol. Mass. | 286.16 |
SMILES | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 |t:3,6| |
Structure |
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