BDBM50355016 CHEMBL1834968

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=UOKYTFQFOMGREX-UHFFFAOYSA-N

Data: 2 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50355016   

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 (Homo sapiens (Human))	BDBM50355016 (CHEMBL1834968) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 6154-60 (2011) Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50355016 (CHEMBL1834968) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...				Bioorg Med Chem Lett 21: 6154-60 (2011) Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640
					More data for this Ligand-Target Pair				3D Structure (crystal)