BDBM50185714 CHEMBL3822477

SMILES: Cn1nc(C(O)=O)c2ccc(cc12)[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl

InChI Key: InChIKey=KPBBOMNCCUQQCP-MEMSOADYSA-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 = 50185714   

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))	BDBM50185714 (CHEMBL3822477) Show SMILES Cn1nc(C(O)=O)c2ccc(cc12)[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |r,wU:13.14,wD:15.20,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.15,1.11,;-5.56,2.59,;-6.62,1.97,;-4.07,3,;-5.55,4.13,;-6.89,4.9,;-6.88,6.44,;-5.55,7.21,;-5.55,8.75,;-6.89,9.52,;-6.89,11.06,;-5.64,11.94,;-6.11,13.41,;-7.65,13.41,;-8.13,11.95,;-9.59,11.46,;-10.66,12.58,;-10.31,13.76,;-12.15,12.22,;-12.58,10.74,;-11.52,9.63,;-10.02,9.99,;-9.17,9.1,;-4.18,11.46,;-3.15,10.43,;-2.8,11.93,;-4.22,6.44,;-4.22,4.9,;-3.15,4.28,)| Show InChI InChI=1S/C32H26Cl3N3O5/c1-38-26-11-17(7-9-20(26)29(36-38)31(39)40)18-13-32(41,14-18)22-10-8-19(12-25(22)35)42-15-21-28(37-43-30(21)16-5-6-16)27-23(33)3-2-4-24(27)34/h2-4,7-12,16,18,41H,5-6,13-15H2,1H3,(H,39,40)/t18-,32+	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	19	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
Bile acid receptor (Homo sapiens (Human))	BDBM50185714 (CHEMBL3822477) Show SMILES Cn1nc(C(O)=O)c2ccc(cc12)[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |r,wU:13.14,wD:15.20,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.15,1.11,;-5.56,2.59,;-6.62,1.97,;-4.07,3,;-5.55,4.13,;-6.89,4.9,;-6.88,6.44,;-5.55,7.21,;-5.55,8.75,;-6.89,9.52,;-6.89,11.06,;-5.64,11.94,;-6.11,13.41,;-7.65,13.41,;-8.13,11.95,;-9.59,11.46,;-10.66,12.58,;-10.31,13.76,;-12.15,12.22,;-12.58,10.74,;-11.52,9.63,;-10.02,9.99,;-9.17,9.1,;-4.18,11.46,;-3.15,10.43,;-2.8,11.93,;-4.22,6.44,;-4.22,4.9,;-3.15,4.28,)| Show InChI InChI=1S/C32H26Cl3N3O5/c1-38-26-11-17(7-9-20(26)29(36-38)31(39)40)18-13-32(41,14-18)22-10-8-19(12-25(22)35)42-15-21-28(37-43-30(21)16-5-6-16)27-23(33)3-2-4-24(27)34/h2-4,7-12,16,18,41H,5-6,13-15H2,1H3,(H,39,40)/t18-,32+	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	50	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