BindingDB PrimarySearch

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::ISOTRETINOIN::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: 21 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50031459
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Retinoic acid receptor alpha (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of murine Retinoic acid receptor RAR alpha				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay 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...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Retinoid X receptor gamma (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of binding to murine Retinoid X receptor RXR gamma				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cellular retinoic acid-binding protein I (Gallus gallus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of binding to chick skin Cytoplasmic retinoic acid binding protein				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinoid X receptor beta (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of binding to murine Retinoid X receptor RXR beta				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cellular retinoic acid-binding protein II (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	>200	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinoic acid receptor beta (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of murine Retinoic acid receptor RAR beta				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinoic acid receptor gamma (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of binding to murine Retinoic acid receptor RAR gamma				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cellular retinoic acid-binding protein I (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	>200	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cellular retinoic acid-binding protein I (Gallus gallus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Tested for its ability to inhibit the binding of (all-E-)-RA to cytoplasmic retinoic acid-binding protein (CRABP) from chick skin				J Med Chem 37: 4499-507 (1995) BindingDB Entry DOI: 10.7270/Q2H41QFJ
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile salt export pump (Homo sapiens (Human))	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell plasma membrane vesicles assessed as reduction in ATP-dependent [3H]-...				Hepatology 60: 1015-22 (2014) Article DOI: 10.1002/hep.27206 BindingDB Entry DOI: 10.7270/Q2TF00N2
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay 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...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	3.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay 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 ...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Retinoid X receptor alpha (Mus musculus)	BDBM50031459 ((2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcycloh...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Inhibition of binding to murine Retinoid X receptor RXR alpha				J Med Chem 38: 2302-10 (1995) BindingDB Entry DOI: 10.7270/Q2S181H8
University of Alabama at Birmingham Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)