Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor subunit alpha-4/beta-2' and Ligand = 'BDBM50428085'   

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
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	12	-42.0	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 subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	18	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 subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	180	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 subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	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 subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	310	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 subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50428085 (CHEMBL2323566 | US9303017, (S)-15, YL-1-127) Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	310	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