BindingDB PrimarySearch

BDBM368199 (S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol::US10227334, Example 3

SMILES: CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1

InChI Key: InChIKey=KJAAPZIFCQQQKX-NDEPHWFRSA-N

Data: 14 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 368199
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))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
University of Arizona at Tucson					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013
Genentech Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of dopamine transporter (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Competitive inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human T47D cells				ACS Med Chem Lett 11: 1342-1347 (2020)
Genentech Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Competitive inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Competitive inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human ERG by patch clamp method				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...				Bioorg Med Chem Lett 29: 905-911 (2019) Article DOI: 10.1016/j.bmcl.2019.01.036
Genentech Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis				ACS Med Chem Lett 11: 1342-1347 (2020)
Genentech Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seragon Pharmaceuticals Curated by ChEMBL					Assay Description Competitive inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 10: 50-55 (2019) Article DOI: 10.1021/acsmedchemlett.8b00414
Seragon Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair