Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50048076   

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-3/beta-4 (Homo sapiens (Human))	BDBM50203716 (CHEMBL3982273) Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C18H21NO3/c1-19-8-2-3-15(19)12-22-18-10-14(9-17(21)11-18)13-4-6-16(20)7-5-13/h4-7,9-11,15,20-21H,2-3,8,12H2,1H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203723 (CHEMBL3930193) Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C18H20N2O4/c1-19-8-2-3-15(19)12-24-18-10-14(9-16(11-18)20(22)23)13-4-6-17(21)7-5-13/h4-7,9-11,15,21H,2-3,8,12H2,1H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203717 (CHEMBL3952327) Show SMILES CN1CCC[C@H]1COc1cc(O)cc(Br)c1 |r| Show InChI InChI=1S/C12H16BrNO2/c1-14-4-2-3-10(14)8-16-12-6-9(13)5-11(15)7-12/h5-7,10,15H,2-4,8H2,1H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203720 (CHEMBL3928806) Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C18H21NO2/c1-19-9-5-8-16(19)13-21-18-11-15(10-17(20)12-18)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,20H,5,8-9,13H2,1H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM82070 (CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...) Show SMILES CN1CCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203714 (CHEMBL3893291) Show SMILES CN1CCC[C@H]1COc1cc(Br)cc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C12H15BrN2O3/c1-14-4-2-3-10(14)8-18-12-6-9(13)5-11(7-12)15(16)17/h5-7,10H,2-4,8H2,1H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	415	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203721 (CHEMBL3908946) Show SMILES CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C12H16N2O3/c1-13-7-3-5-11(13)9-17-12-6-2-4-10(8-12)14(15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	946	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203719 (CHEMBL3918829) Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O3/c1-19-9-5-8-16(19)13-23-18-11-15(10-17(12-18)20(21)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	947	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203718 (CHEMBL3921285) Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)C#CCCCCO |r| Show InChI InChI=1S/C18H24N2O4/c1-19-9-6-8-16(19)14-24-18-12-15(7-4-2-3-5-10-21)11-17(13-18)20(22)23/h11-13,16,21H,2-3,5-6,8-10,14H2,1H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203722 (CHEMBL3924642) Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)C#CCCCCO |r| Show InChI InChI=1S/C18H25NO3/c1-19-9-6-8-16(19)14-22-18-12-15(11-17(21)13-18)7-4-2-3-5-10-20/h11-13,16,20-21H,2-3,5-6,8-10,14H2,1H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50287850 ((S)-2-(3-Methoxy-phenoxymethyl)-1-methyl-pyrrolidi...) Show SMILES COc1cccc(OC[C@@H]2CCCN2C)c1 Show InChI InChI=1S/C13H19NO2/c1-14-8-4-5-11(14)10-16-13-7-3-6-12(9-13)15-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50203715 (CHEMBL3917883) Show SMILES CN1CCC[C@H]1COc1cccc(c1)C#CCCCCO |r| Show InChI InChI=1S/C18H25NO2/c1-19-12-7-10-17(19)15-21-18-11-6-9-16(14-18)8-4-2-3-5-13-20/h6,9,11,14,17,20H,2-3,5,7,10,12-13,15H2,1H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...				Bioorg Med Chem Lett 26: 5613-5617 (2016) Article DOI: 10.1016/j.bmcl.2016.10.078 BindingDB Entry DOI: 10.7270/Q2RJ4MFR
					More data for this Ligand-Target Pair