BDBM50518978 CHEMBL4446394

SMILES: CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C

InChI Key: InChIKey=LJWNNXVLKPPMLD-NSOVKSMOSA-N

Data: 2 KI  3 IC50  1 Kd

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 6 hits for monomerid = 50518978   

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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintilla...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintilla...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-i...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintilla...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	372	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-i...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50518978 (CHEMBL4446394) Show SMILES CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C |r| Show InChI InChI=1S/C31H50N4O5/c1-23(2)34-19-27(36)21-39-29-15-7-5-11-25(29)13-9-17-32-31(38)33-18-10-14-26-12-6-8-16-30(26)40-22-28(37)20-35-24(3)4/h5-8,11-12,15-16,23-24,27-28,34-37H,9-10,13-14,17-22H2,1-4H3,(H2,32,33,38)/t27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP produ...				J Med Chem 62: 7806-7839 (2019) Article DOI: 10.1021/acs.jmedchem.9b00595
					More data for this Ligand-Target Pair