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	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) Article DOI: 10.1021/jm015577l BindingDB Entry DOI: 10.7270/Q27M0665
Novartis Pharmaceuticals					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) Article DOI: 10.1021/jm050403f BindingDB Entry DOI: 10.7270/Q2TM7CBZ
University of Basel 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) Article DOI: 10.1021/jm050161j BindingDB Entry DOI: 10.7270/Q2S46Q77
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) Article DOI: 10.3109/14756366.2011.584535 BindingDB Entry DOI: 10.7270/Q28051H4
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) Article DOI: 10.3109/14756366.2011.584535 BindingDB Entry DOI: 10.7270/Q28051H4
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	Article 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) Article DOI: 10.1021/jm010086m BindingDB Entry DOI: 10.7270/Q2F47NDX
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) BindingDB Entry DOI: 10.7270/Q2J104FD
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	Article 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) Article DOI: 10.1021/jm010086m BindingDB Entry DOI: 10.7270/Q2F47NDX
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	Article 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) Article DOI: 10.1021/jm010086m BindingDB Entry DOI: 10.7270/Q2F47NDX
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	Article 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) Article DOI: 10.1016/s0960-894x(02)00144-0 BindingDB Entry DOI: 10.7270/Q2PG1R21
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	Article 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) Article DOI: 10.1016/j.ejmech.2015.09.005 BindingDB Entry DOI: 10.7270/Q2N87CMJ
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) Article DOI: 10.1021/jm100888d BindingDB Entry DOI: 10.7270/Q2057G6G
Pfizer Inc. 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	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) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
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) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
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	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) Article DOI: 10.1016/j.bmcl.2012.05.018 BindingDB Entry DOI: 10.7270/Q2416Z6R
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) Article DOI: 10.1016/j.bmcl.2012.05.018 BindingDB Entry DOI: 10.7270/Q2416Z6R
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) Article DOI: 10.1016/j.bmcl.2006.08.091 BindingDB Entry DOI: 10.7270/Q2RJ4K83
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) BindingDB Entry DOI: 10.7270/Q2J104FD
Japanese Foundation for Cancer 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	Article 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) Article DOI: 10.1021/jm015577l BindingDB Entry DOI: 10.7270/Q27M0665
Novartis Pharmaceuticals					More data for this Ligand-Target Pair