BDBM50018598 CHEMBL3290979

SMILES: COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1

InChI Key: InChIKey=BQJCFOKTLIWDCH-UHFFFAOYSA-N

Data: 2 KI  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 3 hits for monomerid = 50018598   

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))	BDBM50018598 (CHEMBL3290979) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1 Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay				Bioorg Med Chem Lett 24: 2625-30 (2014) Article DOI: 10.1016/j.bmcl.2014.04.069 BindingDB Entry DOI: 10.7270/Q2M32X96
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50018598 (CHEMBL3290979) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1 Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay				Bioorg Med Chem Lett 24: 2625-30 (2014) Article DOI: 10.1016/j.bmcl.2014.04.069 BindingDB Entry DOI: 10.7270/Q2M32X96
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50018598 (CHEMBL3290979) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1 Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay				Bioorg Med Chem Lett 24: 2625-30 (2014) Article DOI: 10.1016/j.bmcl.2014.04.069 BindingDB Entry DOI: 10.7270/Q2M32X96
					More data for this Ligand-Target Pair