BDBM17289 (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one::CHEMBL1405::Estrone::Estrone (E1)::Estrone, 15::Estrovarin::Kestrone::Theelin::Unigen::[2,4,6,7-3H]-E1::[2,4,6,7-3H]-Estrone::folliculin

SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]

InChI Key InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N

Data  4 KI  19 IC50  1 Kd  14 EC50

PDB links: 6 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 17289   

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataKi:  3nMAssay Description:Inhibition of (unknown origin) 17beta-HSD1 assessed as conversion of [14C]estradiol to [14C]estrone using NADP+More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataKi:  9.50E+3nMAssay Description:Inhibition of human estradiol 17beta-dehydrogenaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetCorticosteroid-binding globulin(Human)
Nippon Zoki Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataKi:  1.00E+4nMAssay Description:Binding affinity to human CBG receptor (corticosteroid-binding globulins)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetSolute carrier organic anion transporter family member 1A1(Rat)
Albert Einstein College of Medicine

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataKi:  1.57E+4nMAssay Description:TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetGhrelin O-acyltransferase(Human)
Syracuse University

LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50: >1.00E+6nMpH: 7.0 T: 25°CAssay Description:Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Japanese Foundation For Cancer Research

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  3.00E+3nMAssay Description:TP_TRANSPORTER: drug resistance(Mitoxantrone) in BCRP-expressing K562 cellsMore data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank


Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  810nMAssay Description:Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol using NADHMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  600nMAssay Description:Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiolMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  210nMAssay Description:Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  540nMAssay Description:Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetSteryl-sulfatase(Human)
University of Waterloo

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  5.10E+4nMAssay Description:Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  120nMAssay Description:Ability to activate estrogen receptor 2-mediated transcription.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  120nMAssay Description:Ability to activate estrogen receptor 1-mediated transcription.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  330nMAssay Description:Inhibition of 17-beta HSD1 in T47D cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  218nMAssay Description:Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogenMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Japanese Foundation For Cancer Research

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50: >1.00E+4nMAssay Description:TP_TRANSPORTER: drug resistance(SN-38) in BCRP-expressing K562 cellsMore data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank


TargetSex hormone-binding globulin(Human)
University of British Columbia

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataKd:  6.60nMAssay Description:Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulinMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Target17-beta-hydroxysteroid dehydrogenase type 1(Human)
Chuq-Pavillon Chul and Université

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  109nMAssay Description:Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation countingMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  96nMAssay Description:Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  7nMAssay Description:Activity at human recombinant ERalpha by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  8nMAssay Description:Activity at human recombinant ERbeta by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetCytochrome P450 1B1(Human)
Laval University

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of recombinant human CYP1B1 expressed in bacterial microsomes co-expressing P450 reductase using 7-ethyl-O-resorufin as substrate after 45...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank


TargetBile salt export pump(Human)
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50: >1.00E+6nMAssay Description:Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAlpha-synuclein(Human)
University of Catania

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  9.31E+4nMAssay Description:Inhibition of alpha-synuclein aggregation (unknown origin) incubated for 8 days by thioflavin S based fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  0.940nMAssay Description:Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  2.40nMAssay Description:Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase repor...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50: >50nMAssay Description:Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell b...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50: >10nMAssay Description:Antagonist activity at full length human ERbeta receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell ba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  0.5nMAssay Description:Agonist activity at full length human ERbeta receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase report...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  1.14E+3nM EC50:  2.10nMpH: 7.4 T: 22°CAssay Description:Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  480nM EC50:  0.700nMpH: 7.4 T: 22°CAssay Description:Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataEC50:  1.40nMAssay Description:Agonist activity at ER-alpha (unknown origin) by ER-alpha coactivator assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  29nM EC50:  166nMAssay Description:Ligand binding was determined using a scintillation proximity assay with streptavidin-coated SPA beads (Amersham) and biotinylated receptor. Receptor...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetEstrogen receptor beta(Human)
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM17289((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Affinity DataIC50:  31nM EC50:  26nMAssay Description:Ligand binding was determined using a scintillation proximity assay with streptavidin-coated SPA beads (Amersham) and biotinylated receptor. Receptor...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed