BDBM50544031 CHEMBL4642703

SMILES: CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(F)c1)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=XVTXWCTWXZUIEK-UHFFFAOYSA-N

Data: 1 IC50  1 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 2 hits for monomerid = 50544031   

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
Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (Homo sapiens (Human))	BDBM50544031 (CHEMBL4642703) Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(F)c1)-c1c(Cl)cccc1Cl |(39.35,-53.7,;39.97,-52.29,;41.51,-52.13,;39.07,-51.05,;37.53,-51.05,;37.06,-49.58,;38.3,-48.67,;39.55,-49.58,;41.01,-49.1,;42.16,-50.14,;43.63,-49.66,;44.77,-50.69,;46.23,-50.22,;46.56,-48.71,;48.02,-48.23,;49.27,-49.13,;50.51,-48.22,;52.01,-48.54,;53.04,-47.39,;52.56,-45.93,;51.06,-45.62,;50.04,-46.76,;48.5,-46.76,;47.59,-45.52,;48.21,-44.11,;49.73,-43.96,;50.36,-42.56,;49.46,-41.32,;47.93,-41.48,;47.3,-42.88,;53.58,-44.77,;55.09,-45.09,;53.1,-43.31,;45.4,-47.67,;45.72,-46.17,;43.94,-48.16,;38.29,-47.13,;39.63,-46.35,;40.97,-47.13,;39.62,-44.8,;38.29,-44.04,;36.95,-44.81,;36.95,-46.35,;35.62,-47.13,)| Show InChI InChI=1S/C34H32Cl2FN3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42)	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	840	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))	BDBM50544031 (CHEMBL4642703) Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(F)c1)-c1c(Cl)cccc1Cl |(39.35,-53.7,;39.97,-52.29,;41.51,-52.13,;39.07,-51.05,;37.53,-51.05,;37.06,-49.58,;38.3,-48.67,;39.55,-49.58,;41.01,-49.1,;42.16,-50.14,;43.63,-49.66,;44.77,-50.69,;46.23,-50.22,;46.56,-48.71,;48.02,-48.23,;49.27,-49.13,;50.51,-48.22,;52.01,-48.54,;53.04,-47.39,;52.56,-45.93,;51.06,-45.62,;50.04,-46.76,;48.5,-46.76,;47.59,-45.52,;48.21,-44.11,;49.73,-43.96,;50.36,-42.56,;49.46,-41.32,;47.93,-41.48,;47.3,-42.88,;53.58,-44.77,;55.09,-45.09,;53.1,-43.31,;45.4,-47.67,;45.72,-46.17,;43.94,-48.16,;38.29,-47.13,;39.63,-46.35,;40.97,-47.13,;39.62,-44.8,;38.29,-44.04,;36.95,-44.81,;36.95,-46.35,;35.62,-47.13,)| Show InChI InChI=1S/C34H32Cl2FN3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42)	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	7.80	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