null

SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1

InChI Key InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 22164   

Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Boston University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataKi:  6.20nMAssay Description:Inhibition of HMG-CoA Reductase (unknown origin)More data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
University of Tokyo

Curated by PDSP Ki Database
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataKi:  7.57E+3nMMore 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))
Boston University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 11.6nMpH: 7.4Assay Description:The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...More data for this Ligand-Target Pair
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 4.30E+3nMMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2PZ5DT3PubMed
TargetHistone deacetylase 2(Homo sapiens (Human))
ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 2.25E+4nMT: 2°CAssay Description:The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2C24V9MUS Patent
TargetHistone deacetylase 6(Homo sapiens (Human))
ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.42E+4nMT: 2°CAssay Description:The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2C24V9MUS Patent
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 600nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrateMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2ZW1NN1PubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 800nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrateMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2ZW1NN1PubMed
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.60E+3nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estrone-3-sulfate substrateMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2ZW1NN1PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Sus scrofa)
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 3.21E+4nMAssay Description:Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric methodMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 3.80nMAssay Description:Inhibition of rat microsomal HMGCoA reductaseMore data for this Ligand-Target Pair
TargetDipeptidyl peptidase 4(Sus scrofa (pig))
St. John's University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.75E+5nMAssay Description:Inhibition of pig DPP4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q27W6BX8PubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 5.10E+3nMAssay Description:Inhibition of CYP3A4 in human liver microsomeMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q27D2VDDPubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Boston University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 6nMAssay Description:Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductaseMore data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Bristol-Myers Squibb

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 870nMAssay Description:TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2SB4712PubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 3.07E+5nMAssay Description:TP_TRANSPORTER: inhibition of Rhodamine 123 transport in 3T3-G185 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2VX0HTNPubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 2.71E+5nMAssay Description:TP_TRANSPORTER: inhibition of Daunorubucin transport in 3T3-G185 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2VX0HTNPubMed
TargetHistone deacetylase 6(Homo sapiens (Human))
ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.45E+4nMAssay Description:Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2542PXPPubMed
TargetHistone deacetylase 2(Homo sapiens (Human))
ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 2.25E+4nMAssay Description:Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2542PXPPubMed
TargetHistone deacetylase 1(Homo sapiens (Human))
National Taiwan University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.16E+4nMAssay Description:Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2542PXPPubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Homo sapiens (Human))
Boston University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 13nMAssay Description:Inhibition of recombinant HMG-CoA reductase (unknown origin) after 10 mins by spectrophotometric analysisMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Sus scrofa)
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 3.21E+4nMAssay Description:Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after ...More data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Sus scrofa)
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 930nMAssay Description:Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric methodMore data for this Ligand-Target Pair
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rattus norvegicus (rat))
Pfizer Global Research and Development

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 6.20nM EC50:  2.5nMpH: 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
TargetHistone deacetylase 1(Homo sapiens (Human))
National Taiwan University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)copy SMILEScopy InChI
Affinity DataIC50: 1.11E+4nMT: 2°CAssay Description:The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2C24V9MUS Patent