BDBM50139181 (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate::2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one::MK-733::SIMVASTATIN LACTONE::Simvastatin::Zocor::cid_54454

SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

InChI Key InChIKey=RYMZZMVNJRMUDD-UHFFFAOYSA-N

Data  8 KI  32 IC50  2 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 50139181   

TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 2.47E+4nMAssay Description:Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/17/2019
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 11nMAssay Description:Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/2/2012
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 2.50E+4nMAssay Description:TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 9.70E+3nMAssay 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 Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 2.61E+4nMAssay Description:TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 5.68E+4nMAssay Description:TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 4.60E+4nMAssay Description:TP_TRANSPORTER: inhibition of Rhodamine 123 transport in 3T3-G185 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 9.00E+3nMAssay Description:TP_TRANSPORTER: inhibition of Daunorubicin transport in 3T3-G185 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Fission yeast)
Instituto Polit£Cnico Nacional (Ipn)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 9.52E+4nMAssay Description:Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometryMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 2.47E+4nMAssay Description:Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell plasma membrane vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2019
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Schering-Plough Research Institute

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.00E+4nMAssay Description:TP_TRANSPORTER: inhibition of calcein-AM efflux in MDR1-expressing MDCK cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/28/2019
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 2.47E+4nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 0.900nMAssay Description:Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPHMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/11/2019
Entry Details Article
PubMed
TargetNuclear receptor subfamily 4 group A member 2(Human)
Goethe University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataEC50:  5.10E+3nMAssay Description:Agonist activity at human Nurr1 measured by Gal4-Nurr1 hybrid reporter gene assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Rat)
Xenon Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 0.900nMAssay Description:Inhibition of rat liver HMG-CoA reductase pre incubated for 5 mins followed by substrate addition using NADPH as substrate by scintillation counter a...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/21/2024
Entry Details
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 49nMAssay Description:Inhibition of HMGCoA reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetCystic fibrosis transmembrane conductance regulator(Human)
Southern Research Institute

Curated by PubChem BioAssay
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataEC50: >5.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/9/2016
Entry Details
PCBioAssay
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 6.11E+3nMAssay Description:Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometricallyMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 40nMAssay Description:Inhibition of human HMG-CoA reductase after 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 11.2nMAssay Description:Inhibitory concentration against HMG-CoA reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 4.40E+3nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/8/2016
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 6.00E+3nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/8/2016
Entry Details Article
PubMed
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 1.10E+4nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estrone-3-sulfate substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/8/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C8(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.70E+3nMAssay Description:Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C19(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 1A2(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 8 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataIC50: 49nMAssay Description:Inhibition of HMG-CoA reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  2.60nMAssay Description:Inhibitory constant against HMG-CoA reductaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetCholinesterase(Horse)TBA
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  750nMAssay Description:Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article

TargetCholinesterase(Horse)TBA
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  750nMAssay Description:Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article

TargetAcetylcholinesterase(Electric eel)TBA
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  1.80E+3nMAssay Description:Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article

TargetAcetylcholinesterase(Electric eel)TBA
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  1.80E+3nMAssay Description:Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article

TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/8/2012
Entry Details Article
PubMed
TargetBile salt export pump(Rat)
University of Tokyo

Curated by PDSP Ki Database
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/8/2012
Entry Details Article
PubMed
Target3-hydroxy-3-methylglutaryl-coenzyme A reductase(Human)
National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL
LigandPNGBDBM50139181(2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(...)
Affinity DataKi:  6.80E+4nMAssay Description:Inhibitory constant against HMG-CoA reductase with alpha asaroneMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed