Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 476.5 BDBM50129443

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

Found 3 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-2 adrenergic receptor (Homo sapiens (Human))	BDBM50129443 (4-{(S)-2-Hydroxy-3-[1-(4-methoxy-benzenesulfonyl)-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C22H28N4O6S/c1-31-17-5-7-18(8-6-17)33(29,30)26-11-9-15(10-12-26)23-13-16(27)14-32-20-4-2-3-19-21(20)25-22(28)24-19/h2-8,15-16,23,27H,9-14H2,1H3,(H2,24,25,28)/t16-/m0/s1	PDB MMDB 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	>1.00E+5	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonistic activity against cloned human beta1-AR (beta2-adrenergic receptor) in CHO cells				Bioorg Med Chem Lett 13: 2191-4 (2003) BindingDB Entry DOI: 10.7270/Q2X63M9P
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50129443 (4-{(S)-2-Hydroxy-3-[1-(4-methoxy-benzenesulfonyl)-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C22H28N4O6S/c1-31-17-5-7-18(8-6-17)33(29,30)26-11-9-15(10-12-26)23-13-16(27)14-32-20-4-2-3-19-21(20)25-22(28)24-19/h2-8,15-16,23,27H,9-14H2,1H3,(H2,24,25,28)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonistic activity against cloned human beta1-AR (beta1-adrenergic receptor) in CHO cells				Bioorg Med Chem Lett 13: 2191-4 (2003) BindingDB Entry DOI: 10.7270/Q2X63M9P
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50129443 (4-{(S)-2-Hydroxy-3-[1-(4-methoxy-benzenesulfonyl)-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C22H28N4O6S/c1-31-17-5-7-18(8-6-17)33(29,30)26-11-9-15(10-12-26)23-13-16(27)14-32-20-4-2-3-19-21(20)25-22(28)24-19/h2-8,15-16,23,27H,9-14H2,1H3,(H2,24,25,28)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonistic activity against cloned human beta3-AR (beta3-adrenergic receptor) in CHO cells				Bioorg Med Chem Lett 13: 2191-4 (2003) BindingDB Entry DOI: 10.7270/Q2X63M9P
					More data for this Ligand-Target Pair