BDBM50544030 CHEMBL4642851

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCC(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=KKYWWJQQQXHEMS-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 = 50544030   

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))	BDBM50544030 (CHEMBL4642851) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCC(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(66.63,-16.15,;67.26,-14.74,;68.79,-14.58,;66.36,-13.5,;64.81,-13.5,;64.34,-12.03,;65.58,-11.12,;66.83,-12.03,;68.3,-11.55,;69.45,-12.58,;70.91,-12.11,;72.06,-13.14,;73.52,-12.67,;73.84,-11.16,;72.69,-10.12,;71.23,-10.61,;75.31,-10.68,;76.55,-11.58,;77.8,-10.67,;79.3,-10.98,;80.33,-9.84,;79.84,-8.37,;78.34,-8.07,;77.32,-9.21,;75.78,-9.21,;74.87,-7.96,;75.49,-6.56,;77.03,-6.4,;77.65,-5.01,;76.75,-3.76,;75.22,-3.92,;74.59,-5.33,;77.37,-2.37,;76.48,-1.12,;78.9,-2.21,;80.86,-7.22,;82.37,-7.54,;80.38,-5.76,;65.57,-9.58,;66.91,-8.8,;68.25,-9.57,;66.91,-7.25,;65.57,-6.49,;64.24,-7.25,;64.23,-8.8,;62.9,-9.58,)| Show InChI InChI=1S/C36H35Cl2N3O5/c1-20(2)34-27(33(40-46-34)32-28(37)5-4-6-29(32)38)19-45-26-14-11-24(12-15-26)35-39-30-16-13-25(36(43)44)17-31(30)41(35)18-22-7-9-23(10-8-22)21(3)42/h4-6,11-17,20,22-23H,7-10,18-19H2,1-3H3,(H,43,44)	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))	BDBM50544030 (CHEMBL4642851) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCC(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(66.63,-16.15,;67.26,-14.74,;68.79,-14.58,;66.36,-13.5,;64.81,-13.5,;64.34,-12.03,;65.58,-11.12,;66.83,-12.03,;68.3,-11.55,;69.45,-12.58,;70.91,-12.11,;72.06,-13.14,;73.52,-12.67,;73.84,-11.16,;72.69,-10.12,;71.23,-10.61,;75.31,-10.68,;76.55,-11.58,;77.8,-10.67,;79.3,-10.98,;80.33,-9.84,;79.84,-8.37,;78.34,-8.07,;77.32,-9.21,;75.78,-9.21,;74.87,-7.96,;75.49,-6.56,;77.03,-6.4,;77.65,-5.01,;76.75,-3.76,;75.22,-3.92,;74.59,-5.33,;77.37,-2.37,;76.48,-1.12,;78.9,-2.21,;80.86,-7.22,;82.37,-7.54,;80.38,-5.76,;65.57,-9.58,;66.91,-8.8,;68.25,-9.57,;66.91,-7.25,;65.57,-6.49,;64.24,-7.25,;64.23,-8.8,;62.9,-9.58,)| Show InChI InChI=1S/C36H35Cl2N3O5/c1-20(2)34-27(33(40-46-34)32-28(37)5-4-6-29(32)38)19-45-26-14-11-24(12-15-26)35-39-30-16-13-25(36(43)44)17-31(30)41(35)18-22-7-9-23(10-8-22)21(3)42/h4-6,11-17,20,22-23H,7-10,18-19H2,1-3H3,(H,43,44)	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	1.17E+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