BDBM50544019 CHEMBL4642737

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=JFANKCLDOFXHRQ-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 = 50544019   

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))	BDBM50544019 (CHEMBL4642737) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.79,-13.89,;9.42,-12.48,;10.95,-12.32,;8.52,-11.24,;6.97,-11.24,;6.5,-9.77,;7.74,-8.86,;8.99,-9.77,;10.46,-9.29,;11.61,-10.32,;13.07,-9.85,;14.22,-10.88,;15.67,-10.41,;16,-8.9,;14.85,-7.86,;13.38,-8.35,;17.47,-8.42,;18.71,-9.32,;19.95,-8.41,;21.45,-8.73,;22.48,-7.58,;22,-6.12,;20.5,-5.81,;19.48,-6.95,;17.94,-6.95,;17.03,-5.71,;17.65,-4.3,;18.89,-3.41,;17.48,-2.79,;23.02,-4.96,;24.53,-5.28,;22.54,-3.5,;7.73,-7.32,;9.07,-6.54,;10.41,-7.32,;9.07,-4.99,;7.73,-4.23,;6.4,-5,;6.4,-6.54,;5.07,-7.32,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)4-3-5-24(27)33)16-39-21-11-8-19(9-12-21)30-34-25-13-10-20(31(37)38)14-26(25)36(30)15-18-6-7-18/h3-5,8-14,17-18H,6-7,15-16H2,1-2H3,(H,37,38)	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	29	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))	BDBM50544019 (CHEMBL4642737) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.79,-13.89,;9.42,-12.48,;10.95,-12.32,;8.52,-11.24,;6.97,-11.24,;6.5,-9.77,;7.74,-8.86,;8.99,-9.77,;10.46,-9.29,;11.61,-10.32,;13.07,-9.85,;14.22,-10.88,;15.67,-10.41,;16,-8.9,;14.85,-7.86,;13.38,-8.35,;17.47,-8.42,;18.71,-9.32,;19.95,-8.41,;21.45,-8.73,;22.48,-7.58,;22,-6.12,;20.5,-5.81,;19.48,-6.95,;17.94,-6.95,;17.03,-5.71,;17.65,-4.3,;18.89,-3.41,;17.48,-2.79,;23.02,-4.96,;24.53,-5.28,;22.54,-3.5,;7.73,-7.32,;9.07,-6.54,;10.41,-7.32,;9.07,-4.99,;7.73,-4.23,;6.4,-5,;6.4,-6.54,;5.07,-7.32,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)4-3-5-24(27)33)16-39-21-11-8-19(9-12-21)30-34-25-13-10-20(31(37)38)14-26(25)36(30)15-18-6-7-18/h3-5,8-14,17-18H,6-7,15-16H2,1-2H3,(H,37,38)	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	2.65E+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))	BDBM50544019 (CHEMBL4642737) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.79,-13.89,;9.42,-12.48,;10.95,-12.32,;8.52,-11.24,;6.97,-11.24,;6.5,-9.77,;7.74,-8.86,;8.99,-9.77,;10.46,-9.29,;11.61,-10.32,;13.07,-9.85,;14.22,-10.88,;15.67,-10.41,;16,-8.9,;14.85,-7.86,;13.38,-8.35,;17.47,-8.42,;18.71,-9.32,;19.95,-8.41,;21.45,-8.73,;22.48,-7.58,;22,-6.12,;20.5,-5.81,;19.48,-6.95,;17.94,-6.95,;17.03,-5.71,;17.65,-4.3,;18.89,-3.41,;17.48,-2.79,;23.02,-4.96,;24.53,-5.28,;22.54,-3.5,;7.73,-7.32,;9.07,-6.54,;10.41,-7.32,;9.07,-4.99,;7.73,-4.23,;6.4,-5,;6.4,-6.54,;5.07,-7.32,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)4-3-5-24(27)33)16-39-21-11-8-19(9-12-21)30-34-25-13-10-20(31(37)38)14-26(25)36(30)15-18-6-7-18/h3-5,8-14,17-18H,6-7,15-16H2,1-2H3,(H,37,38)	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	19	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