BDBM50258109 CHEMBL4077016

SMILES: COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1

InChI Key: InChIKey=IXOMNSUDKDUKFB-UHFFFAOYSA-N

Data: 1 Kd  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 = 50258109   

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))	BDBM50258109 (CHEMBL4077016) Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1 Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Chemistry, Goethe-University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany. Curated by ChEMBL					Assay Description Binding affinity to FXR (unknown origin) ligand binding domain by ITC assay				J Med Chem 60: 7199-7205 (2017) Article DOI: 10.1021/acs.jmedchem.7b00903 BindingDB Entry DOI: 10.7270/Q2736TBH
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50258109 (CHEMBL4077016) Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1 Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Chemistry, Goethe-University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany. Curated by ChEMBL					Assay Description Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay				J Med Chem 60: 7199-7205 (2017) Article DOI: 10.1021/acs.jmedchem.7b00903 BindingDB Entry DOI: 10.7270/Q2736TBH
					More data for this Ligand-Target Pair