BDBM50428081 CHEMBL2323570::US9303017, (S)-17

SMILES: Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO

InChI Key: InChIKey=SOEBPVQMXRKIOZ-HNNXBMFYSA-N

Data: 11 KI  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 18 hits for monomerid = 50428081   

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
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	4.30	-10.6	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	4.30	-10.6	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	5.30	-10.5	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-2 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	220	-8.44	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	3.30E+3	-6.95	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-2/Beta-4 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	2.60E+4	-5.81	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.70E+5	-4.78	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes membranes by liquid scintillation counting analysis				J Med Chem 56: 3000-11 (2013) Article DOI: 10.1021/jm4000374 BindingDB Entry DOI: 10.7270/Q21Z45R1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.70E+5	-4.78	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	2.50E+5	-4.56	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	3.00E+5	-4.46	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	63	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β2 nAChR subtypes....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2...				J Med Chem 56: 3000-11 (2013) Article DOI: 10.1021/jm4000374 BindingDB Entry DOI: 10.7270/Q21Z45R1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	450	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation cou...				J Med Chem 56: 3000-11 (2013) Article DOI: 10.1021/jm4000374 BindingDB Entry DOI: 10.7270/Q21Z45R1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50428081 (CHEMBL2323570 | US9303017, (S)-17) Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r| Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair