BDBM50110752 5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-2,4-diamine::5-[4-(3,4,5-Trimethoxy-benzyloxy)-benzyl]-pyrimidine-2,4-diamine::CHEMBL416376

SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC

InChI Key InChIKey=SRRHFFKTDUUDHJ-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 = 50110752   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 1.99E+4nMAssay Description:Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mutant (C59R/S10)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 680nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFRMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 1.99E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 100nMAssay Description:In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFRMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 150nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutation (C59R/S108N) relative to trimethoprimMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 2.11E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Vl/S with quadruple DHFR mutant (N51I/C59R/S108N/I164L) More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 1.99E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L)/More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataIC50: 170nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L) relative to trimethoprimMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  1.30nMAssay Description:Inhibition of the wild-type dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  1.30nMAssay Description:Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  3.30nMAssay Description:Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  5.20nMAssay Description:Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  5.20nMAssay Description:Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  76.5nMAssay Description:Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium Falciparum)
National Center For Genetic Engineering and Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM50110752(5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...)
Affinity DataKi:  512nMAssay Description:Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed