BindingDB PrimarySearch

BDBM20625 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol::4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol::CHEMBL411::Diethylstilbestrol::Diethylstilbestrol (1)::Stilbestrol::Stilboestroform

SMILES: CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI Key: InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N

Data: 2 KI 15 IC50 4 EC50

PDB links: 5 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 20625
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
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003)
SignalGene Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003)
SignalGene Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen-Related Receptor, gamma (Homo sapiens)	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	7.0	22
GSK					Assay Description Recruitment of the RIP140 NR-box peptide to the ERRgamma ligand binding domain was assayed by FRET detection. Proteins were set up in a one to one ra...				J Med Chem 48: 3107-9 (2005)
GSK					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase (Homo sapiens (human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Balikesir University					Assay Description CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...				J Enzyme Inhib Med Chem 27: 208-10 (2012)
Balikesir University					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Balikesir University					Assay Description CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...				J Enzyme Inhib Med Chem 27: 208-10 (2012)
Balikesir University					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	0.0100	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro agonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells at 10 pM				J Med Chem 44: 1654-7 (2001)
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family G member 2 (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Japanese Foundation for Cancer Research Curated by ChEMBL					Assay Description TP_TRANSPORTER: drug resistance(Mitoxantrone) in BCRP-expressing K562 cells				Mol Cancer Ther 2: 105-12 (2003)
Japanese Foundation for Cancer Research Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha				J Med Chem 44: 1654-7 (2001)
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro inhibitory concentration against [3H]-17-beta-estradiol binding to human estrogen receptor 2				J Med Chem 44: 1654-7 (2001)
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from Estrogen receptor alpha				Bioorg Med Chem Lett 12: 1283-5 (2002)
Abbott Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Pregnane X receptor (PXR) (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Antagonist activity at full length human PXR transfected in human HepG2 cells assessed as reduction in rifaximin-induced receptor transactivation aft...				Eur J Med Chem 103: 551-62 (2015)
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde oxidase (Homo sapiens)	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human aldehyde oxidase				J Med Chem 53: 8441-60 (2010)
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Displacement of [3H]-estradiol from human recombinant ERbeta expressed in Sf21 cells after 2 hrs				Bioorg Med Chem Lett 22: 4307-9 (2012)
RWTH Aachen University Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	770	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Displacement of [3H]-estradiol from human recombinant ERalpha expressed in Sf21 cells after 2 hrs				Bioorg Med Chem Lett 22: 4307-9 (2012)
RWTH Aachen University Curated by ChEMBL					More data for this Ligand-Target Pair
UDP-glucose 4-epimerase (Homo sapiens)	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human GalE by HPAEC assay				Bioorg Med Chem Lett 16: 5744-7 (2006)
University of Dundee Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family G member 2 (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>500	n/a	n/a	n/a	n/a	n/a	n/a
Japanese Foundation for Cancer Research Curated by ChEMBL					Assay Description TP_TRANSPORTER: drug resistance(SN-38) in BCRP-expressing K562 cells				Mol Cancer Ther 2: 105-12 (2003)
Japanese Foundation for Cancer Research Curated by ChEMBL					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)				J Med Chem 48: 5666-74 (2005)
University of Basel Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	0.0600	n/a	n/a	7.4	22
Novartis Pharmaceuticals					Assay Description Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...				J Med Chem 45: 1399-401 (2002)
Novartis Pharmaceuticals					More data for this Ligand-Target Pair
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol \| ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	9	n/a	0.0200	n/a	n/a	7.4	22
Novartis Pharmaceuticals					Assay Description Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...				J Med Chem 45: 1399-401 (2002)
Novartis Pharmaceuticals					More data for this Ligand-Target Pair