Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 291.3 BDBM50377394

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

Found 4 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
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50377394 (CHEMBL404566) Show SMILES CCS(=O)(=O)Nc1cccc2C(CCc12)c1ncc[nH]1 |w:11.16| Show InChI InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-15-8-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay				Bioorg Med Chem Lett 18: 2930-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.070 BindingDB Entry DOI: 10.7270/Q2VQ33KM
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50377394 (CHEMBL404566) Show SMILES CCS(=O)(=O)Nc1cccc2C(CCc12)c1ncc[nH]1 |w:11.16| Show InChI InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-15-8-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR				Bioorg Med Chem Lett 18: 2930-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.070 BindingDB Entry DOI: 10.7270/Q2VQ33KM
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50377394 (CHEMBL404566) Show SMILES CCS(=O)(=O)Nc1cccc2C(CCc12)c1ncc[nH]1 |w:11.16| Show InChI InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-15-8-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR				Bioorg Med Chem Lett 18: 2930-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.070 BindingDB Entry DOI: 10.7270/Q2VQ33KM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50377394 (CHEMBL404566) Show SMILES CCS(=O)(=O)Nc1cccc2C(CCc12)c1ncc[nH]1 |w:11.16| Show InChI InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-15-8-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR				Bioorg Med Chem Lett 18: 2930-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.070 BindingDB Entry DOI: 10.7270/Q2VQ33KM
					More data for this Ligand-Target Pair