BDBM50544029 CHEMBL4638244

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCN(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=HCERHESKDIZBQR-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 = 50544029   

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))	BDBM50544029 (CHEMBL4638244) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCN(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(8.01,-54.55,;8.64,-53.14,;10.17,-52.98,;7.73,-51.9,;6.19,-51.9,;5.72,-50.43,;6.96,-49.53,;8.21,-50.44,;9.68,-49.95,;10.82,-50.99,;12.29,-50.51,;13.44,-51.54,;14.89,-51.07,;15.22,-49.56,;14.06,-48.53,;12.6,-49.01,;16.69,-49.08,;17.93,-49.98,;19.17,-49.08,;20.67,-49.39,;21.7,-48.24,;21.22,-46.78,;19.72,-46.47,;18.7,-47.61,;17.16,-47.62,;16.25,-46.37,;16.87,-44.97,;15.96,-43.73,;14.44,-43.89,;13.82,-45.29,;14.72,-46.53,;13.53,-42.65,;14.15,-41.25,;12.01,-42.81,;22.24,-45.63,;23.75,-45.94,;21.76,-44.16,;6.95,-47.98,;8.29,-47.21,;9.63,-47.98,;8.29,-45.65,;6.95,-44.89,;5.62,-45.66,;5.61,-47.21,;4.28,-47.98,)| Show InChI InChI=1S/C34H32Cl2N4O5/c1-19(2)32-25(31(38-45-32)30-26(35)5-4-6-27(30)36)18-44-24-10-7-21(8-11-24)33-37-28-12-9-22(34(42)43)17-29(28)40(33)23-13-15-39(16-14-23)20(3)41/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,42,43)	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	>1.00E+4	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))	BDBM50544029 (CHEMBL4638244) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCN(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(8.01,-54.55,;8.64,-53.14,;10.17,-52.98,;7.73,-51.9,;6.19,-51.9,;5.72,-50.43,;6.96,-49.53,;8.21,-50.44,;9.68,-49.95,;10.82,-50.99,;12.29,-50.51,;13.44,-51.54,;14.89,-51.07,;15.22,-49.56,;14.06,-48.53,;12.6,-49.01,;16.69,-49.08,;17.93,-49.98,;19.17,-49.08,;20.67,-49.39,;21.7,-48.24,;21.22,-46.78,;19.72,-46.47,;18.7,-47.61,;17.16,-47.62,;16.25,-46.37,;16.87,-44.97,;15.96,-43.73,;14.44,-43.89,;13.82,-45.29,;14.72,-46.53,;13.53,-42.65,;14.15,-41.25,;12.01,-42.81,;22.24,-45.63,;23.75,-45.94,;21.76,-44.16,;6.95,-47.98,;8.29,-47.21,;9.63,-47.98,;8.29,-45.65,;6.95,-44.89,;5.62,-45.66,;5.61,-47.21,;4.28,-47.98,)| Show InChI InChI=1S/C34H32Cl2N4O5/c1-19(2)32-25(31(38-45-32)30-26(35)5-4-6-27(30)36)18-44-24-10-7-21(8-11-24)33-37-28-12-9-22(34(42)43)17-29(28)40(33)23-13-15-39(16-14-23)20(3)41/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,42,43)	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	1.43E+3	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