BDBM25820 5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine::Biphenyl antifolate, 6::propargyl-based inhibitor, 10c (+/-)

SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key InChIKey=XZXVRKHUCSXVBM-UHFFFAOYSA-N

Data  8 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 8 hits for monomerid = 25820   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Cryptosporidium hominis)
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  2.10nMpH: 7.0 T: 2°CAssay Description:Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  1.25E+3nMpH: 7.0 T: 2°CAssay Description:Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Candida Glabrata)
University Of Connecticut

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  5.5nMAssay Description:Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Candida albicans)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  45nMAssay Description:Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as susbtrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Cryptosporidium hominis)
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  2.10nMAssay Description:Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  1.25E+3nMAssay Description:Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  1.25E+3nMAssay Description:Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as susbtrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25820(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Affinity DataIC50:  1.30E+3nMAssay Description:Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed