BDBM50544016 CHEMBL4647235

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=JWXCEJIDJMTQBG-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50544016   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50544016 (CHEMBL4647235) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(67.23,-33.83,;67.86,-32.42,;69.39,-32.26,;66.96,-31.18,;65.41,-31.18,;64.94,-29.71,;66.18,-28.8,;67.43,-29.71,;68.89,-29.23,;70.04,-30.26,;71.51,-29.79,;72.65,-30.82,;74.11,-30.35,;74.43,-28.84,;73.28,-27.8,;71.82,-28.29,;75.9,-28.36,;77.14,-29.26,;78.38,-28.35,;79.88,-28.67,;80.91,-27.52,;80.42,-26.06,;78.93,-25.75,;77.91,-26.89,;76.37,-26.9,;75.46,-25.65,;73.95,-25.93,;72.78,-24.92,;72.84,-23.38,;74.08,-22.47,;75.58,-22.87,;76.19,-24.29,;81.44,-24.91,;82.95,-25.22,;80.96,-23.44,;66.17,-27.26,;67.51,-26.49,;68.85,-27.26,;67.51,-24.94,;66.17,-24.18,;64.84,-24.94,;64.84,-26.49,;63.51,-27.26,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)10-7-11-27(30)36)19-42-24-15-12-21(13-16-24)33-37-28-17-14-22(34(40)41)18-29(28)39(33)23-8-5-3-4-6-9-23/h7,10-18,20,23H,3-6,8-9,19H2,1-2H3,(H,40,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	113	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (Homo sapiens (Human))	BDBM50544016 (CHEMBL4647235) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(67.23,-33.83,;67.86,-32.42,;69.39,-32.26,;66.96,-31.18,;65.41,-31.18,;64.94,-29.71,;66.18,-28.8,;67.43,-29.71,;68.89,-29.23,;70.04,-30.26,;71.51,-29.79,;72.65,-30.82,;74.11,-30.35,;74.43,-28.84,;73.28,-27.8,;71.82,-28.29,;75.9,-28.36,;77.14,-29.26,;78.38,-28.35,;79.88,-28.67,;80.91,-27.52,;80.42,-26.06,;78.93,-25.75,;77.91,-26.89,;76.37,-26.9,;75.46,-25.65,;73.95,-25.93,;72.78,-24.92,;72.84,-23.38,;74.08,-22.47,;75.58,-22.87,;76.19,-24.29,;81.44,-24.91,;82.95,-25.22,;80.96,-23.44,;66.17,-27.26,;67.51,-26.49,;68.85,-27.26,;67.51,-24.94,;66.17,-24.18,;64.84,-24.94,;64.84,-26.49,;63.51,-27.26,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)10-7-11-27(30)36)19-42-24-15-12-21(13-16-24)33-37-28-17-14-22(34(40)41)18-29(28)39(33)23-8-5-3-4-6-9-23/h7,10-18,20,23H,3-6,8-9,19H2,1-2H3,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	921	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50544016 (CHEMBL4647235) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(67.23,-33.83,;67.86,-32.42,;69.39,-32.26,;66.96,-31.18,;65.41,-31.18,;64.94,-29.71,;66.18,-28.8,;67.43,-29.71,;68.89,-29.23,;70.04,-30.26,;71.51,-29.79,;72.65,-30.82,;74.11,-30.35,;74.43,-28.84,;73.28,-27.8,;71.82,-28.29,;75.9,-28.36,;77.14,-29.26,;78.38,-28.35,;79.88,-28.67,;80.91,-27.52,;80.42,-26.06,;78.93,-25.75,;77.91,-26.89,;76.37,-26.9,;75.46,-25.65,;73.95,-25.93,;72.78,-24.92,;72.84,-23.38,;74.08,-22.47,;75.58,-22.87,;76.19,-24.29,;81.44,-24.91,;82.95,-25.22,;80.96,-23.44,;66.17,-27.26,;67.51,-26.49,;68.85,-27.26,;67.51,-24.94,;66.17,-24.18,;64.84,-24.94,;64.84,-26.49,;63.51,-27.26,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)10-7-11-27(30)36)19-42-24-15-12-21(13-16-24)33-37-28-17-14-22(34(40)41)18-29(28)39(33)23-8-5-3-4-6-9-23/h7,10-18,20,23H,3-6,8-9,19H2,1-2H3,(H,40,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair