BDBM50031459 (2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid::(7E,9E,11E,13Z)-retinoic acid::13-RA::13-cis-Vitamin A acid::13-cis-retinoic acid::CHEMBL547::Neovitamin A acid::isotretinoin

SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O

InChI Key InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N

Data  13 IC50  2 Kd

PDB links: 22 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50031459   

TargetRetinoic acid receptor alpha(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >1.00E+3nMAssay Description:Inhibition of murine Retinoic acid receptor RAR alphaMore data for this Ligand-Target Pair
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
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 DepthDetails ArticlePubMed
TargetRetinoic acid receptor RXR-gamma(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of binding to murine Retinoid X receptor RXR gammaMore data for this Ligand-Target Pair
TargetCellular retinoic acid-binding protein 1(Chicken)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50:  900nMAssay Description:Inhibition of binding to chick skin Cytoplasmic retinoic acid binding proteinMore data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-beta(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of binding to murine Retinoid X receptor RXR betaMore data for this Ligand-Target Pair
TargetCellular retinoic acid-binding protein 2(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataKd: >200nMAssay Description:Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2More data for this Ligand-Target Pair
TargetRetinoic acid receptor beta(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >1.00E+3nMAssay Description:Inhibition of murine Retinoic acid receptor RAR betaMore data for this Ligand-Target Pair
TargetRetinoic acid receptor gamma(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >1.00E+3nMAssay Description:Inhibition of binding to murine Retinoic acid receptor RAR gammaMore data for this Ligand-Target Pair
TargetCellular retinoic acid-binding protein 1(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataKd: >200nMAssay Description:Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1More data for this Ligand-Target Pair
TargetCellular retinoic acid-binding protein 1(Chicken)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50:  900nMAssay Description:Tested for its ability to inhibit the binding of (all-E-)-RA to cytoplasmic retinoic acid-binding protein (CRABP) from chick skinMore data for this Ligand-Target Pair
TargetBile salt export pump(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50:  3.71E+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 DepthDetails ArticlePubMed
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
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 DepthDetails ArticlePubMed
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
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 DepthDetails ArticlePubMed
TargetBile salt export pump(Human)
Pfizer

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50:  3.71E+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 DepthDetails ArticlePubMed
TargetRetinoic acid receptor RXR-alpha(Mouse)
University of Alabama At Birmingham

Curated by ChEMBL
LigandPNGBDBM50031459((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of binding to murine Retinoid X receptor RXR alphaMore data for this Ligand-Target Pair