null

SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O

InChI Key InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N

PDB links: 1 PDB ID matches this monomer.

  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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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 18372   

Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataKi:  0.900nMAssay Description:Inhibitory constant against HMG-CoA reductaseMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
University of Tokyo

Curated by PDSP Ki Database
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q23X8573PubMed
TargetBile salt export pump(Homo sapiens (Human))
University of Tokyo

Curated by PDSP Ki Database
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q23X8573PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataKi:  7.10E+4nMAssay Description:Inhibitory constant against HMG-CoA reductase with alpha asaroneMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 4nMAssay Description:The following procedure was followed using a HMG-CoA Reductase assay kit obtained from Sigma-Aldrich (catalogue number CS1090). The assay is based on...More data for this Ligand-Target Pair
TargetRetinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta(Homo sapiens (Human))
Max Planck Institute of Molecular Physiology

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataKd:  1.25E+3nMAssay Description:Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24Q7WJPPubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.70nMAssay Description:Inhibition of rat microsomal HMGCoA reductaseMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 5.40nMAssay Description:Inhibitory concentration against HMG-CoA reductaseMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.10nMAssay Description:Inhibition of HMG-CoA reductaseMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.10nMAssay Description:Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...More data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.10nM EC50:  0.600nMpH: 7.0 T: 2°CAssay Description:Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...More data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 2.10nMAssay Description:Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme source...More data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Universidad Nacional Autónoma de México

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 5nMAssay Description:Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductaseMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.10nM EC50:  0.300nMpH: 7.2 T: 2°CAssay Description:Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...More data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)copy SMILEScopy InChI
Affinity DataIC50: 3.60nMpH: 7.2 T: 2°CAssay Description:Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme source...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18372   

SyringePNGBDBM18372((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
ITC DataΔG°: -10.8kcal/mole −TΔS°: 2.40kcal/mole ΔH°: -13.2kcal/mole logk: 5.88E+7
pH: 7.2 T: 30.00°C