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(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C

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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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 18793   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
East China University of Science and Technology

Curated by ChEMBL
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
In Depth
Date in BDB:
8/15/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Science and Technology Development Agency

Curated by ChEMBL
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
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Science and Technology Development Agency

Curated by ChEMBL
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
In Depth
Date in BDB:
11/5/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
East China University of Science and Technology

Curated by ChEMBL
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
In Depth
Date in BDB:
11/5/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
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
In Depth
Date in BDB:
11/5/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
East China University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM18793(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Affinity DataKi:  1.10nMAssay Description:Inhibition constant against Plasmodium falciparum dihydrofolate reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDihydrofolate reductase(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 Depth
Date in BDB:
6/12/2011
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Science and Technology Development Agency

Curated by ChEMBL
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
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDihydrofolate reductase(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 Depth
Date in BDB:
3/29/2022
Entry Details Article
PubMed