BindingDB PrimarySearch

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SMILES: Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12

InChI Key: InChIKey=UCJGJABZCDBEDK-UHFFFAOYSA-N

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50099585
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))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	4
Wyeth LLC US Patent					Assay Description The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...				US Patent US8815934 (2014) BindingDB Entry DOI: 10.7270/Q2PZ57H0
Wyeth LLC US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol				J Med Chem 44: 1654-7 (2001) BindingDB Entry DOI: 10.7270/Q2F47NDX
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	23	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) BindingDB Entry DOI: 10.7270/Q2F47NDX
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea					Assay Description Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2 � 104 cells per well in DMEM, supplemented with 2% FBS and 1� ...				Antimicrob Agents Chemother 64: (2020) Article DOI: 10.1128/AAC.00819-20 BindingDB Entry DOI: 10.7270/Q22N54QR
Institut Pasteur Korea					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of binding to recombinant human ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 15: 5124-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.084 BindingDB Entry DOI: 10.7270/Q2BZ65MS
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of binding to recombinant human ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 15: 5124-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.084 BindingDB Entry DOI: 10.7270/Q2BZ65MS
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay				Bioorg Med Chem 26: 266-277 (2018) Article DOI: 10.1016/j.bmc.2017.11.040 BindingDB Entry DOI: 10.7270/Q2K64MNF
Central University of Punjab Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50099585 (1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	85	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) BindingDB Entry DOI: 10.7270/Q2F47NDX
Wyeth-Ayerst Research Curated by ChEMBL					More data for this Ligand-Target Pair