BDBM25818 5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine::Biphenyl antifolate, 4::propargyl-based inhibitor, 10a (+/-)

SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key InChIKey=JPENSYBRTSIYGO-UHFFFAOYSA-N

Data  1 KI  11 IC50

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 25818   

TargetDihydrofolate reductase(Bacillus anthracis)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataKi:  2.66E+3nMAssay Description:Inhibition of wild type Bacillus anthracis recombinant DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.70E+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

LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  7.30nMAssay 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
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.70E+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
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Cryptosporidium hominis)
University Of Connecticut

US Patent
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.80nMAssay 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(Bacillus anthracis)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  7.90E+3nMAssay Description:Inhibition of wild type Bacillus anthracis recombinant DHFRMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Candida albicans)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  55nMAssay Description:Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPHMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Staphylococcus aureus)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  61nMAssay Description:Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumptionMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Homo sapiens (Human))
University Of Connecticut At Storrs

LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.70E+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(Candida albicans)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  55nMAssay 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

US Patent
LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.80nMpH: 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

LigandPNGBDBM25818(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.70E+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