Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 321.3 BDBM50473680

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

Found 11 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-2C adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<7.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+5	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+5	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50473680 (CHEMBL302698) Show SMILES CS(=O)(=O)c1ccc(cc1NCC1=NCCN1)C(F)(F)F |t:13| Show InChI InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Research Laboratories Curated by ChEMBL					Assay Description Agonist potency at Alpha-2A stably expressed in CHO cells.				J Med Chem 45: 2229-39 (2002) Article DOI: 10.1021/jm000542r BindingDB Entry DOI: 10.7270/Q2NG4TCQ
					More data for this Ligand-Target Pair