BDBM18788 6-ethyl-5-phenylpyrimidine-2,4-diamine::CHEMBL22148::P20

SMILES CCc1nc(N)nc(N)c1-c1ccccc1

InChI Key InChIKey=XREDUPOVEQDQQS-UHFFFAOYSA-N

Data  11 KI  10 IC50

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 18788   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium vivax (malaria parasite P. vivax))
National Center For Genetic Engineering And Biotechnology At Thailand

LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  0.0300nM ΔG°:  -14.3kcal/mole IC50:  1.82E+3nMpH: 7.0 T: 2°CAssay Description:Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase [1-238,S58R,S117N](Plasmodium vivax (malaria parasite P. vivax))
National Center For Genetic Engineering And Biotechnology At Thailand

LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  0.0800nM IC50:  1.52E+3nMAssay Description:Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Plasmodium falciparum (isolate K1 / Thailand))
National Center For Genetic Engineering And Biotechnology At Thailand

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  2.30nMAssay 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  2.30nMAssay Description:Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  3nMAssay Description:Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparumMore 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  4.5nMAssay 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  8.70nMAssay Description:Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
National Science And Technology Development Agency

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  10nMAssay Description:Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysisMore 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  25nMAssay Description:Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparumMore 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  32nMAssay Description:Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparumMore 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataKi:  100nMAssay Description:Inhibition constant against Plasmodium falciparum dihydrofolate reductaseChecked by AuthorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit alpha(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  3.00E+4nMpH: 4.5Assay Description:Inhibition of human placental HexA using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit beta(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  3.80E+4nMpH: 4.5Assay Description:Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit alpha(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  2.70E+4nMpH: 4.5Assay Description:Inhibition of HexA in normal human fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit alpha(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  2.70E+4nMpH: 4.5Assay Description:Inhibition of HexA alpha G269S mutant in ATSD patient fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit alpha(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  1.10E+4nMpH: 7.0Assay Description:Inhibition of human placental HexA using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-hexosaminidase subunit beta(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  1.50E+4nMpH: 7.0Assay Description:Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometryMore 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
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  3.30E+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
TargetBeta-hexosaminidase subunit alpha(Homo sapiens (Human))
Sickkids

Curated by ChEMBL
LigandPNGBDBM18788(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Affinity DataIC50:  3.20E+4nMAssay Description:Inhibition of human placental HexA using pNPGlcNAc substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed