Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.9 BDBM50372696

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50372696 (CHEMBL271765) Show SMILES O[C@@H](CNCCc1ccc(cc1)-c1ccc(s1)C(O)=O)c1cccc(Cl)c1 Show InChI InChI=1S/C21H20ClNO3S/c22-17-3-1-2-16(12-17)18(24)13-23-11-10-14-4-6-15(7-5-14)19-8-9-20(27-19)21(25)26/h1-9,12,18,23-24H,10-11,13H2,(H,25,26)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.5	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA				J Med Chem 51: 1925-44 (2008) Article DOI: 10.1021/jm701324c BindingDB Entry DOI: 10.7270/Q24X58PB
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50372696 (CHEMBL271765) Show SMILES O[C@@H](CNCCc1ccc(cc1)-c1ccc(s1)C(O)=O)c1cccc(Cl)c1 Show InChI InChI=1S/C21H20ClNO3S/c22-17-3-1-2-16(12-17)18(24)13-23-11-10-14-4-6-15(7-5-14)19-8-9-20(27-19)21(25)26/h1-9,12,18,23-24H,10-11,13H2,(H,25,26)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA				J Med Chem 51: 1925-44 (2008) Article DOI: 10.1021/jm701324c BindingDB Entry DOI: 10.7270/Q24X58PB
					More data for this Ligand-Target Pair