BDBM50110753 5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-2,4-diamine::5-[3-Ethoxy-4-(3,4,5-trimethoxy-benzyloxy)-benzyl]-pyrimidine-2,4-diamine::CHEMBL22901

SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1

InChI Key InChIKey=UZYFAUNKCDIOLM-UHFFFAOYSA-N

Data  7 KI  8 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50110753   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  0.300nMAssay Description:Inhibition of the wild-type dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  0.300nMAssay Description:Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  1.80nMAssay Description:Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  2.20nMAssay Description:Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  2.20nMAssay Description:Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  24.7nMAssay Description:Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataKi:  119nMAssay Description:Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  10nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR, relative to trimethoprimMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  5.01E+3nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  1.32E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  110nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR, relative to trimethoprimMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  40nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR, relative to trimethoprimMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  70nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  1.95E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110753(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Affinity DataIC50:  5.00E+3nMAssay Description:Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed