Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50041519   

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))	BDBM50143320 ((+)-epibatidine | (-)-1-epidatidine | (1S,2S,4R)-2...) Show SMILES Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:7:13:11.10| 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/t8-,9+,10+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50079453 (2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2...) Show SMILES CN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:8:6:1:4.3,0:1:6.7:4.3| Show InChI InChI=1S/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226625 (2-(6-chloro-4-methylpyridin-3-yl)-7-azabicyclo[2.2...) Show SMILES Cc1cc(Cl)ncc1C1CC2CCC1N2 |w:10.10,8.8,13.13,TEB:7:8:11.12:14| Show InChI InChI=1S/C12H15ClN2/c1-7-4-12(13)14-6-10(7)9-5-8-2-3-11(9)15-8/h4,6,8-9,11,15H,2-3,5H2,1H3	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	17.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226620 (2-(6-chloropyridin-3-yl)-1,2,3,4-tetrahydro-1,4-ep...) Show SMILES Clc1ccc(cn1)C1CC2NC1c1ccccc21 |w:9.10,7.7,11.11,THB:16:17:10:7.8,13:12:10:7.8,TEB:4:7:17.12:10| Show InChI InChI=1S/C15H13ClN2/c16-14-6-5-9(8-17-14)12-7-13-10-3-1-2-4-11(10)15(12)18-13/h1-6,8,12-13,15,18H,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	65.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226622 (2-(6-fluoro-5-phenylpyridin-3-yl)-1,2,3,4-tetrahyd...) Show SMILES Fc1ncc(cc1-c1ccccc1)C1CC2NC1c1ccccc21 |w:15.17,13.14,17.18,THB:22:23:16:13.14,19:18:16:13.14,TEB:4:13:23.18:16| Show InChI InChI=1S/C21H17FN2/c22-21-18(13-6-2-1-3-7-13)10-14(12-23-21)17-11-19-15-8-4-5-9-16(15)20(17)24-19/h1-10,12,17,19-20,24H,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226623 (6'-methylepibatidine | CHEMBL235261) Show SMILES Cc1nc(Cl)ccc1C1CC2CCC1N2 |w:10.10,8.8,13.13,TEB:7:8:11.12:14| Show InChI InChI=1S/C12H15ClN2/c1-7-9(3-5-12(13)14-7)10-6-8-2-4-11(10)15-8/h3,5,8,10-11,15H,2,4,6H2,1H3	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	256	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226624 (2-chloro-5,5a,6,7,8,10-hexahydro-5,8-methanopyrrol...) Show SMILES Clc1ccc2C3CC4CCC3N4Cc2n1 |w:7.6,10.9,5.5,TLB:12:11:8.9:5.6,THB:4:5:11:8.9,TEB:9:10:7.6:12.13.4| Show InChI InChI=1S/C12H13ClN2/c13-12-4-2-8-9-5-7-1-3-11(9)15(7)6-10(8)14-12/h2,4,7,9,11H,1,3,5-6H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226621 (3-chloro-5,7,8,9,9a,10-hexahydro-7,10-methanopyrro...) Show SMILES Clc1cc2CN3C4CCC3C(C4)c2cn1 |w:6.12,9.8,10.11,TLB:12:10:5:7.8,THB:4:5:7.8:10.11,TEB:8:9:6.11:4.3.12| Show InChI InChI=1S/C12H13ClN2/c13-12-3-7-6-15-8-1-2-11(15)9(4-8)10(7)5-14-12/h3,5,8-9,11H,1-2,4,6H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226626 (5,5a,6,7,8,10-hexahydro-5,8-methanopyrrolo[2,1-g][...) Show SMILES Nc1ccc2C3CC4CCC3N4Cc2n1 |w:7.6,10.9,5.5,TLB:12:11:8.9:5.6,THB:4:5:11:8.9,TEB:9:10:7.6:12.13.4| Show InChI InChI=1S/C12H15N3/c13-12-4-2-8-9-5-7-1-3-11(9)15(7)6-10(8)14-12/h2,4,7,9,11H,1,3,5-6H2,(H2,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50226627 (5,7,8,9,9a,10-hexahydro-7,10-methanopyrrolo[1,2-b]...) Show SMILES Nc1cc2CN3C4CCC3C(C4)c2cn1 |w:6.12,9.8,10.11,TLB:12:10:5:7.8,THB:4:5:7.8:10.11,TEB:8:9:6.11:4.3.12| Show InChI InChI=1S/C12H15N3/c13-12-3-7-6-15-8-1-2-11(15)9(4-8)10(7)5-14-12/h3,5,8-9,11H,1-2,4,6H2,(H2,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR				J Med Chem 50: 6383-91 (2007) Article DOI: 10.1021/jm0704696 BindingDB Entry DOI: 10.7270/Q25H7HGG
					More data for this Ligand-Target Pair