BDBM50235119 CHEMBL4085173

SMILES: [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1

InChI Key: InChIKey=XDPRLMFRTWZRRY-JBRSBNLGSA-N

Data: 5 IC50  2 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 7 hits for monomerid = 50235119   

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-1 adrenergic receptor (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Activity at human beta1 adrenergic receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Activity at human beta2 adrenergic receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of human Nav1.5 by electrophysiology method				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	627	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50235119 (CHEMBL4085173) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)18-37-33-24(32-34-37)17-35-12-14-36(15-13-35)26(39)21-8-6-19(7-9-21)16-22-10-11-23(31-22)25(38)20-4-2-1-3-5-20/h1-9,22-23,25,31,38H,10-18H2/t22-,23+,25+/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of SERT (unknown origin)				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair