Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 8 entry = 50037961   

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))	BDBM50366779 (METHYLLYCACONITINE) Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)| Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22-,24+,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50220051 ((1S,11S,13S,17R,18R,20R,27S,29R,30R,31S,35E)-35-(2...) Show SMILES C[N+]12CC[C@H]3[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]4[C@H]5[C@H]6C[C@H]7[C@@]4(CC[N+]7(C)CC6=CCO[C@H]5N([C@H]31)c1ccccc1)c1ccccc21 |w:1.0,24.28,c:32,t:15,TEB:0:1:6:33.13.4,25:24:21.16.17:19| Show InChI InChI=1S/C40H48N4O2/c1-43-16-12-28-34(43)20-29(25(23-43)13-18-45)31-22-41-33-11-7-6-10-32(33)40-15-17-44(2)24-26-14-19-46-39(36(38(40)41)30(26)21-35(40)44)42(37(28)31)27-8-4-3-5-9-27/h3-11,13-14,22,28-30,34-39,45H,12,15-21,23-24H2,1-2H3/q+2/b25-13-,31-22-/t28-,29?,30-,34-,35-,36+,37+,38-,39+,40+,43?,44?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50220049 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES C[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(C)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:1.0,17.19,c:38,t:16,TEB:0:1:6:9.8.4,18:17:21.26.25:23| Show InChI InChI=1S/C40H48N4O2/c1-43-16-12-27-32(43)20-28-24(22-43)13-18-45-38-34(28)36(27)41(26-8-4-3-5-9-26)39-35-29-21-33-40(15-17-44(33,2)23-25(29)14-19-46-39)30-10-6-7-11-31(30)42(38)37(35)40/h3-11,13-14,27-29,32-39H,12,15-23H2,1-2H3/q+2/t27-,28-,29-,32-,33-,34+,35+,36+,37-,38+,39+,40+,43?,44?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50220050 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@H]1[C@H]5N([C@@H]1OCC=C2C[N+]3(CC[C@@]56[C@@H]3C[C@@H]2[C@@H]1[C@@H]5N4c1ccccc61)C1CCCC=C1)c1ccccc1)C1CCCC=C1 |w:22.26,38.49,50.63,2.2,c:53,67,t:4,23,TEB:23:22:25.30.29:27| Show InChI InChI=1S/C50H60N4O2/c1-4-12-34(13-5-1)51-46-37-20-24-53(35-14-6-2-7-15-35)30-32-21-26-55-48(44(46)38(32)28-42(37)53)52-41-19-11-10-18-40(41)50-23-25-54(36-16-8-3-9-17-36)31-33-22-27-56-49(51)45(47(50)52)39(33)29-43(50)54/h1,4-6,8,10-14,16,18-19,21-22,35-39,42-49H,2-3,7,9,15,17,20,23-31H2/q+2/t35?,36?,37-,38-,39-,42-,43-,44+,45+,46+,47-,48+,49+,50+,53?,54?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM10759 (2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...) Show SMILES CC(=O)OCC[N+](C)(C)C Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair