BDBM25822 5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine::propargyl-based inhibitor, 17a (+/-)

SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key InChIKey=YYCPXVRHQUEVAW-UHFFFAOYSA-N

Data  1 KI  7 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 = 25822   

TargetDihydrofolate reductase(Bacillus anthracis)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataKi:  5.83E+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

LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.42E+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 albicans)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25822(5-[3-(3-methoxy-4-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(Bacillus anthracis)
University Of Connecticut

Curated by ChEMBL
LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.73E+4nMAssay 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
LigandPNGBDBM25822(5-[3-(3-methoxy-4-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
TargetDihydrofolate reductase(Homo sapiens (Human))
University of Connecticut At Storrs

LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.42E+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
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Cryptosporidium hominis)
University of Connecticut At Storrs

LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  19nMpH: 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

LigandPNGBDBM25822(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Affinity DataIC50:  1.42E+3nMAssay Description:Inhibition of human 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