Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50040099   

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-7 (Homo sapiens (Human))	BDBM50389167 (CHEMBL2062610) Show SMILES CC1CCCC1N1CC[C@@H](C1)NC(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C18H23N3OS/c1-12-3-2-4-16(12)21-8-7-14(10-21)20-18(22)13-5-6-15-17(9-13)23-11-19-15/h5-6,9,11-12,14,16H,2-4,7-8,10H2,1H3,(H,20,22)/t12?,14-,16?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiolog...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50339001 ((S)-4-bromophenyl hexahydro-1H-pyrrolo[1,2-a][1,4]...) Show SMILES Brc1ccc(OC(=O)N2CCCN3CCC[C@H]3C2)cc1 |r| Show InChI InChI=1S/C15H19BrN2O2/c16-12-4-6-14(7-5-12)20-15(19)18-10-2-9-17-8-1-3-13(17)11-18/h4-7,13H,1-3,8-11H2/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Competitive antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by elec...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50339002 (((3S,9aR)-hexahydro-3-methyl-1H-pyrido[1,2-a]pyraz...) Show SMILES C[C@H]1CN2CCCC[C@@H]2CN1C(=O)c1ccc2OCCOc2c1 |r| Show InChI InChI=1S/C18H24N2O3/c1-13-11-19-7-3-2-4-15(19)12-20(13)18(21)14-5-6-16-17(10-14)23-9-8-22-16/h5-6,10,13,15H,2-4,7-9,11-12H2,1H3/t13-,15+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Non-competitive antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by ...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50389163 (CHEMBL2064771) Show SMILES CC(C)N1CCCCN(CC1)C(=O)c1ccc2OCCOc2c1 Show InChI InChI=1S/C18H26N2O3/c1-14(2)19-7-3-4-8-20(10-9-19)18(21)15-5-6-16-17(13-15)23-12-11-22-16/h5-6,13-14H,3-4,7-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiolog...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50339003 ((4-chlorophenyl)(4-isopropyl-1,4-diazocan-1-yl)met...) Show SMILES CC(C)N1CCCCN(CC1)C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H23ClN2O/c1-13(2)18-9-3-4-10-19(12-11-18)16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Mixed antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophy...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50339004 (4-chloro-N-((hexahydro-1H-pyrrolizin-7a-yl)methyl)...) Show SMILES Clc1ccc(cc1)C(=O)NCC12CCCN1CCC2 Show InChI InChI=1S/C15H19ClN2O/c16-13-5-3-12(4-6-13)14(19)17-11-15-7-1-9-18(15)10-2-8-15/h3-6H,1-2,7-11H2,(H,17,19)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Mixed antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophy...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50389164 (CHEMBL2062602) Show SMILES Brc1ccc(OC(=O)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1 |r| Show InChI InChI=1S/C18H25BrN2O2/c19-14-8-10-15(11-9-14)23-18(22)20-16-6-2-3-7-17(16)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)/t16-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiolog...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50389165 (CHEMBL2062604) Show SMILES CCC#CCN1CCC[C@@H]1CNC(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C18H21N3OS/c1-2-3-4-9-21-10-5-6-15(21)12-19-18(22)14-7-8-16-17(11-14)23-13-20-16/h7-8,11,13,15H,2,5-6,9-10,12H2,1H3,(H,19,22)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiolog...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50389166 (CHEMBL2062605) Show SMILES CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C18H21N3OS/c1-2-3-4-9-21-10-5-6-15(21)12-19-18(22)14-7-8-16-17(11-14)23-13-20-16/h7-8,11,13,15H,2,5-6,9-10,12H2,1H3,(H,19,22)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiolog...				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50166908 (5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...) Show SMILES C1C2CNCC1c1cc3nccnc3cc21 Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0600	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Partial agonist activity at alpha4beta 2 nAChR				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Agonist activity at alpha4beta 2 nAChR				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0200	n/a	n/a	n/a	n/a
University of Berne Curated by ChEMBL					Assay Description Agonist activity at alpha4beta 2 nAChR				J Med Chem 55: 4605-18 (2012) Article DOI: 10.1021/jm300030r BindingDB Entry DOI: 10.7270/Q2V125VR
					More data for this Ligand-Target Pair