Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50003737   

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-2/beta-2 (Rattus norvegicus (Rat))	BDBM50049757 (()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...) Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13| Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475411 (CHEMBL197830) Show SMILES Cc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17| Show InChI InChI=1S/C18H19FN2/c1-11-2-4-12(5-3-11)16-8-13(10-20-18(16)19)15-9-14-6-7-17(15)21-14/h2-5,8,10,14-15,17,21H,6-7,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50106490 (2-(6-Chloro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2...) Show SMILES Clc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16| Show InChI InChI=1S/C17H17ClN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475410 (CHEMBL372133) Show SMILES COc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:10:15:21:19.18| Show InChI InChI=1S/C18H19ClN2O/c1-22-14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13/h2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475409 (CHEMBL197526) Show SMILES Cc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:9:14:20:18.17| Show InChI InChI=1S/C18H19ClN2/c1-11-2-4-12(5-3-11)16-8-13(10-20-18(16)19)15-9-14-6-7-17(15)21-14/h2-5,8,10,14-15,17,21H,6-7,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475407 (CHEMBL198228) Show SMILES CN1C2CCC1C(C2)c1cnc(Cl)c(c1)-c1ccccc1 |TLB:0:1:6.7:4.3,THB:8:6:1:4.3| Show InChI InChI=1S/C18H19ClN2/c1-21-14-7-8-17(21)15(10-14)13-9-16(18(19)20-11-13)12-5-3-2-4-6-12/h2-6,9,11,14-15,17H,7-8,10H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM86816 (CAS_45263769 | NSC_45263769 | rac-2-(5-(4-chloroph...) Show SMILES Fc1ncc(cc1-c1ccc(Cl)cc1)C1CC2CCC1N2 |TLB:4:14:17.18:20| Show InChI InChI=1S/C17H16ClFN2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50171007 (4-[5-(7-Aza-bicyclo[2.2.1]hept-2-yl)-2-fluoro-pyri...) Show SMILES Fc1ncc(cc1-c1ccc(cc1)C#N)C1CC2CCC1N2 |TLB:4:15:21:19.18| Show InChI InChI=1S/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM86815 (CAS_45266019 | NSC_45266019 | rac-2-(6-fluoro-5-(4...) Show SMILES Fc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20| Show InChI InChI=1S/C17H16F2N2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475406 (CHEMBL372326) Show SMILES Fc1ncc(cc1-c1ccc(Cl)c(Cl)c1)C1CC2CCC1N2 |TLB:4:15:21:19.18| Show InChI InChI=1S/C17H15Cl2FN2/c18-14-3-1-9(6-15(14)19)13-5-10(8-21-17(13)20)12-7-11-2-4-16(12)22-11/h1,3,5-6,8,11-12,16,22H,2,4,7H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.245	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50106488 (2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2...) Show SMILES Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16| Show InChI InChI=1S/C17H17FN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.643	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475408 (CHEMBL382533) Show SMILES Cc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17| Show InChI InChI=1S/C18H19FN2/c1-11-3-2-4-12(7-11)16-8-13(10-20-18(16)19)15-9-14-5-6-17(15)21-14/h2-4,7-8,10,14-15,17,21H,5-6,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	BDBM50475405 (CHEMBL197725) Show SMILES Cc1cc(ccc1F)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:10:15:21:19.18| Show InChI InChI=1S/C18H18F2N2/c1-10-6-11(2-4-16(10)19)15-7-12(9-21-18(15)20)14-8-13-3-5-17(14)22-13/h2,4,6-7,9,13-14,17,22H,3,5,8H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2 (Rattus norvegicus (Rat))	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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine				Bioorg Med Chem Lett 15: 4385-8 (2005) Article DOI: 10.1016/j.bmcl.2005.06.039 BindingDB Entry DOI: 10.7270/Q2H41V62
					More data for this Ligand-Target Pair				3D Structure (crystal)