BDBM18793 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine::CHEMBL129788::WR99210

SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl

InChI Key InChIKey=MJZJYWCQPMNPRM-UHFFFAOYSA-N

Data  7 KI  5 IC50

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 18793   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  0.0110nM ΔG°:  -14.9kcal/mole IC50:  0.570nMpH: 7.0 T: 2°CAssay Description:The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  0.0200nM ΔG°:  -14.6kcal/mole IC50:  2.30nMpH: 7.0 T: 2°CAssay Description:The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase [N51I,C59R,S108N,I164L](Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  0.0370nM ΔG°:  -14.2kcal/mole IC50:  18nMpH: 7.0 T: 2°CAssay Description:The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  1.10nMAssay Description:Inhibition constant against Plasmodium falciparum dihydrofolate reductaseChecked by AuthorMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Homo sapiens (Human))
Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL
LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  7.70nMAssay Description:Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  292nMAssay Description:Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3) by M...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Homo sapiens (Human))
Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL
LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  1.46E+4nMAssay Description:Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataIC50:  0.570nMAssay Description:Inhibition of Plasmodium falciparum DHFRMore data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
Mahidol University

LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataIC50:  90nMAssay Description:Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3)More data for this Ligand-Target Pair