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SMILES COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC

InChI Key InChIKey=KUPCMNHSRONILW-UHFFFAOYSA-N

  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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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50138701   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataKi:  38.2nMAssay Description:Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataKi:  520nMAssay Description:Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataKi:  1.36E+3nMAssay Description:Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataKi:  1.63E+3nMAssay Description:Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 730nMAssay 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 Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 1.00E+5nMAssay 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 Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetDihydrofolate reductase(Escherichia coli)
University of Illinois at Chicago 60612

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 100nMAssay Description:Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2668GXGPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 2.27E+4nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFRMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 9.08E+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 Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium berghei (strain Anka))
TBA

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 340nMAssay Description:Compound was tested for its inhibition against dihydrofolate reductase enzyme of Plasmodium bergheiMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2TX3GJGPubMed
TargetDihydrofolate reductase(Rattus norvegicus (rat))
TBA

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 4.00E+5nMAssay Description:Inhibition against dihydrofolate reductase enzyme of rat liverMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2TX3GJGPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 500nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR, relative to trim...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 760nMAssay 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 Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 3.41E+3nMAssay 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 Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed
TargetDihydrofolate reductase(Escherichia coli)
University of Illinois at Chicago 60612

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 100nMAssay Description:Inhibition against dihydrofolate reductase enzyme of Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2TX3GJGPubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL
LigandPNGBDBM50138701(6-Methyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,...)copy SMILEScopy InChI
Affinity DataIC50: 1.00E+5nMAssay Description:In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFRMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q237784QPubMed