BDBM50544028 CHEMBL4641017

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=PHHBYBVJBFUUCM-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 = 50544028   

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))	BDBM50544028 (CHEMBL4641017) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.9,-33.77,;37.52,-32.36,;39.05,-32.2,;36.62,-31.12,;35.08,-31.12,;34.6,-29.65,;35.85,-28.74,;37.09,-29.65,;38.56,-29.17,;39.7,-30.2,;41.17,-29.73,;42.31,-30.76,;43.77,-30.29,;44.1,-28.78,;42.94,-27.74,;41.48,-28.23,;45.56,-28.3,;46.8,-29.2,;48.05,-28.29,;49.54,-28.61,;50.57,-27.46,;50.09,-26,;48.59,-25.69,;47.57,-26.83,;46.03,-26.84,;45.12,-25.59,;45.75,-24.18,;44.85,-22.94,;43.31,-23.09,;42.69,-24.51,;43.59,-25.76,;51.11,-24.85,;52.62,-25.16,;50.63,-23.38,;35.84,-27.2,;37.18,-26.43,;38.51,-27.2,;37.17,-24.88,;35.83,-24.11,;34.5,-24.88,;34.5,-26.43,;33.17,-27.2,)| Show InChI InChI=1S/C33H31Cl2N3O4/c1-19(2)31-24(30(37-42-31)29-25(34)9-6-10-26(29)35)18-41-23-14-11-20(12-15-23)32-36-27-16-13-21(33(39)40)17-28(27)38(32)22-7-4-3-5-8-22/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,39,40)	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	1.45E+3	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))	BDBM50544028 (CHEMBL4641017) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.9,-33.77,;37.52,-32.36,;39.05,-32.2,;36.62,-31.12,;35.08,-31.12,;34.6,-29.65,;35.85,-28.74,;37.09,-29.65,;38.56,-29.17,;39.7,-30.2,;41.17,-29.73,;42.31,-30.76,;43.77,-30.29,;44.1,-28.78,;42.94,-27.74,;41.48,-28.23,;45.56,-28.3,;46.8,-29.2,;48.05,-28.29,;49.54,-28.61,;50.57,-27.46,;50.09,-26,;48.59,-25.69,;47.57,-26.83,;46.03,-26.84,;45.12,-25.59,;45.75,-24.18,;44.85,-22.94,;43.31,-23.09,;42.69,-24.51,;43.59,-25.76,;51.11,-24.85,;52.62,-25.16,;50.63,-23.38,;35.84,-27.2,;37.18,-26.43,;38.51,-27.2,;37.17,-24.88,;35.83,-24.11,;34.5,-24.88,;34.5,-26.43,;33.17,-27.2,)| Show InChI InChI=1S/C33H31Cl2N3O4/c1-19(2)31-24(30(37-42-31)29-25(34)9-6-10-26(29)35)18-41-23-14-11-20(12-15-23)32-36-27-16-13-21(33(39)40)17-28(27)38(32)22-7-4-3-5-8-22/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,39,40)	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	4.20	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