BDBM50185722 CHEMBL3824207

SMILES: CC(C)n1nc(cc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O

InChI Key: InChIKey=KHTWMUPBBFFKQN-JUYNHDIISA-N

Data: 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 2 hits for monomerid = 50185722   

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))	BDBM50185722 (CHEMBL3824207) Show SMILES CC(C)n1nc(cc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O |r,wU:8.8,wD:10.14,(9.09,-1.67,;7.87,-1.51,;7.12,-2.49,;7.28,-.09,;8.07,1.23,;7.06,2.39,;5.65,1.79,;5.81,.27,;4.47,-.5,;4.07,-1.99,;2.67,-1.54,;2.67,-2.77,;2.99,-.1,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-5.48,3.05,;-6.99,3.37,;-7.76,2.04,;-6.73,.9,;-7.04,-.61,;-8.54,-.98,;-9.39,-.09,;-8.97,-2.45,;-7.9,-3.57,;-6.41,-3.2,;-5.98,-1.72,;-4.78,-1.43,;-4.33,4.08,;-2.93,4.46,;-4.05,5.51,;,1.54,;1.33,.77,;2.4,1.39,;7.41,3.89,;6.51,4.73,;8.59,4.25,)| Show InChI InChI=1S/C30H28Cl3N3O5/c1-15(2)36-25(11-24(34-36)29(37)38)17-12-30(39,13-17)20-9-8-18(10-23(20)33)40-14-19-27(35-41-28(19)16-6-7-16)26-21(31)4-3-5-22(26)32/h3-5,8-11,15-17,39H,6-7,12-14H2,1-2H3,(H,37,38)/t17-,30+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid as...				Bioorg Med Chem Lett 26: 3746-53 (2016) BindingDB Entry DOI: 10.7270/Q2C24ZB9
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50185722 (CHEMBL3824207) Show SMILES CC(C)n1nc(cc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O |r,wU:8.8,wD:10.14,(9.09,-1.67,;7.87,-1.51,;7.12,-2.49,;7.28,-.09,;8.07,1.23,;7.06,2.39,;5.65,1.79,;5.81,.27,;4.47,-.5,;4.07,-1.99,;2.67,-1.54,;2.67,-2.77,;2.99,-.1,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-5.48,3.05,;-6.99,3.37,;-7.76,2.04,;-6.73,.9,;-7.04,-.61,;-8.54,-.98,;-9.39,-.09,;-8.97,-2.45,;-7.9,-3.57,;-6.41,-3.2,;-5.98,-1.72,;-4.78,-1.43,;-4.33,4.08,;-2.93,4.46,;-4.05,5.51,;,1.54,;1.33,.77,;2.4,1.39,;7.41,3.89,;6.51,4.73,;8.59,4.25,)| Show InChI InChI=1S/C30H28Cl3N3O5/c1-15(2)36-25(11-24(34-36)29(37)38)17-12-30(39,13-17)20-9-8-18(10-23(20)33)40-14-19-27(35-41-28(19)16-6-7-16)26-21(31)4-3-5-22(26)32/h3-5,8-11,15-17,39H,6-7,12-14H2,1-2H3,(H,37,38)/t17-,30+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	9	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...				Bioorg Med Chem Lett 26: 3746-53 (2016) BindingDB Entry DOI: 10.7270/Q2C24ZB9
					More data for this Ligand-Target Pair