BDBM54795 (4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride::(4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride::(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride::MLS000069540::NALOXONE HYDROCHLORIDE::SMR000058766::cid_5464092

SMILES C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O

InChI Key InChIKey=UZHSEJADLWPNLE-UHFFFAOYSA-N

Data  2 KI  6 IC50

PDB links: 1 PDB ID matches this monomer.

  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 8 hits for monomerid = 54795   

TargetKappa-type opioid receptor(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 616nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/5/2011
Entry Details
PCBioAssay
TargetKappa-type opioid receptor(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 182nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/9/2011
Entry Details
PCBioAssay
TargetCytochrome P450 2J2(Human)
Tongji University

Curated by ChEMBL
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 1.35E+5nMAssay 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
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 5.5nMAssay Description:Displacement of [3H] naloxone from opioid receptor (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/2/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataIC50: 4.30nMAssay Description:Displacement of [3H] naloxone from opioid receptor (unknown origin) in presence of 100 mM NaClMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/2/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetMu-type opioid receptor(Guinea pig)
Dr. August Wolff Gmbh & Co. Kg Arzneimittel

Curated by ChEMBL
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataKi:  2.30nMAssay Description:Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
In Depth
Date in BDB:
7/29/2019
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetKappa-type opioid receptor(Guinea pig)
Dr. August Wolff Gmbh & Co. Kg Arzneimittel

Curated by ChEMBL
LigandPNGBDBM54795((4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl...)
Affinity DataKi:  7.30nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
In Depth
Date in BDB:
7/29/2019
Entry Details Article
PubMed