BDBM22164 (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid::(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid::Atorvastatin::CHEMBL1487::CI 981::Lipitor::US9353061, Atorvastatina

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

Data  2 KI  23 IC50  1 EC50

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...)
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...)
Affinity DataKi:  7.57E+3nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
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...)
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
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
Federal University Of Parana

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
Affinity DataIC50:  4.30E+3nMAssay Description:Inhibition of ABCG2 (unknown origin) expressed in human HEK293-A cells membrane vesicles assessed inhibition of ABCG2-mediated urate transport activi...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetHistone deacetylase 2(Homo sapiens (Human))
National Taiwan University

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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 US Patent
TargetHistone deacetylase 6(Homo sapiens (Human))
National Taiwan University

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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 US 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...)
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 ArticlePubMed
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...)
Affinity DataIC50:  800nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
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...)
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 ArticlePubMed
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...)
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

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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...)
Affinity DataIC50:  1.75E+5nMAssay Description:Inhibition of pig DPP4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Glaxosmithkline

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
Affinity DataIC50:  5.10E+3nMAssay Description:Inhibition of CYP3A4 in human liver microsomeMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
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...)
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...)
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 ArticlePubMed
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...)
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 ArticlePubMed
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...)
Affinity DataIC50:  2.71E+5nMAssay Description:TP_TRANSPORTER: inhibition of Daunorubucin transport in 3T3-G185 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHistone deacetylase 6(Homo sapiens (Human))
National Taiwan University

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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 ArticlePubMed
TargetHistone deacetylase 2(Homo sapiens (Human))
National Taiwan University

US Patent
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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 ArticlePubMed
TargetHistone deacetylase 1(Homo sapiens (Human))
National Taiwan University

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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 ArticlePubMed
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...)
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...)
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...)
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

Curated by ChEMBL
LigandPNGBDBM22164((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
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...)
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 US Patent