BindingDB PrimarySearch

BDBM50177015 CHEMBL3814206::US10144715, Compound 19-1

SMILES: CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O

InChI Key: InChIKey=FPVIRRAMNBCEDK-KRWDZBQOSA-N

Data: 7 KI 12 IC50 6 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50177015
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
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...				Eur J Med Chem 178: 458-467 (2019) Article DOI: 10.1016/j.ejmech.2019.06.011
Sun Yat-sen University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
Vitae Pharmaceuticals, Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
Vitae Pharmaceuticals, Inc. US Patent					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	244	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	608	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	244	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tra...				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tran...				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
Vitae Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2D6 (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C9 (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of PXR (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of RORalpha receptor (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Retinoid X receptor (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of RXR (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mineralocorticoid receptor (unknown origin)				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Liver X receptor (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Agonist activity at LXR in human THP1 cells assessed as upregulation of ABCA1 gene expression after 24 hrs by RT-PCR analysis				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Liver X receptor (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 \| US10144715, Compound 19-1) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	6	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Agonist activity at LXR in human HepG2 cells assessed as upregulation of SREBP1C gene expression after 24 hrs by RT-PCR analysis				J Med Chem 59: 3264-71 (2016) BindingDB Entry DOI: 10.7270/Q2XP76V7
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)