BDBM50306735 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate::CHEMBL589766::Isopropyl 8-Fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)-benzoyl]-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

SMILES: CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1

InChI Key: InChIKey=PIVQVFFIZHFKHL-UHFFFAOYSA-N

Data: 1 IC50  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 3 hits for monomerid = 50306735   

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))	BDBM50306735 (1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	88	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50306735 (1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50306735 (1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	52	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair				3D Structure (crystal)