Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50029817   

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
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288283 (4-Amino-N-(S)-1-aza-bicyclo[2.2.2]oct-3-yl-5-chlor...) Show SMILES COc1c(I)c(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:14.14,(11.77,-27.01,;11.77,-25.48,;10.45,-24.71,;9.1,-25.48,;9.1,-27.01,;7.78,-24.71,;6.45,-25.48,;7.78,-23.17,;6.45,-22.4,;9.1,-22.4,;10.45,-23.17,;11.77,-22.4,;11.77,-20.86,;13.1,-23.17,;14.43,-22.4,;15.77,-23.18,;17.09,-22.42,;17.11,-20.88,;15.77,-20.1,;14.43,-20.86,;15.24,-22.25,;16.38,-21.1,)| Show InChI InChI=1S/C15H19ClIN3O2/c1-22-14-9(6-10(16)13(18)12(14)17)15(21)19-11-7-20-4-2-8(11)3-5-20/h6,8,11H,2-5,7,18H2,1H3,(H,19,21)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288283 (4-Amino-N-(S)-1-aza-bicyclo[2.2.2]oct-3-yl-5-chlor...) Show SMILES COc1c(I)c(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:14.14,(11.77,-27.01,;11.77,-25.48,;10.45,-24.71,;9.1,-25.48,;9.1,-27.01,;7.78,-24.71,;6.45,-25.48,;7.78,-23.17,;6.45,-22.4,;9.1,-22.4,;10.45,-23.17,;11.77,-22.4,;11.77,-20.86,;13.1,-23.17,;14.43,-22.4,;15.77,-23.18,;17.09,-22.42,;17.11,-20.88,;15.77,-20.1,;14.43,-20.86,;15.24,-22.25,;16.38,-21.1,)| Show InChI InChI=1S/C15H19ClIN3O2/c1-22-14-9(6-10(16)13(18)12(14)17)15(21)19-11-7-20-4-2-8(11)3-5-20/h6,8,11H,2-5,7,18H2,1H3,(H,19,21)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for its antagonistic activity against 5-hydroxytryptamine 3 receptor in rat CNS.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288283 (4-Amino-N-(S)-1-aza-bicyclo[2.2.2]oct-3-yl-5-chlor...) Show SMILES COc1c(I)c(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:14.14,(11.77,-27.01,;11.77,-25.48,;10.45,-24.71,;9.1,-25.48,;9.1,-27.01,;7.78,-24.71,;6.45,-25.48,;7.78,-23.17,;6.45,-22.4,;9.1,-22.4,;10.45,-23.17,;11.77,-22.4,;11.77,-20.86,;13.1,-23.17,;14.43,-22.4,;15.77,-23.18,;17.09,-22.42,;17.11,-20.88,;15.77,-20.1,;14.43,-20.86,;15.24,-22.25,;16.38,-21.1,)| Show InChI InChI=1S/C15H19ClIN3O2/c1-22-14-9(6-10(16)13(18)12(14)17)15(21)19-11-7-20-4-2-8(11)3-5-20/h6,8,11H,2-5,7,18H2,1H3,(H,19,21)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using [125I]-DAIZAC as the radioligand.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288284 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-iodo-2-...) Show SMILES COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2 |(16.09,-14.57,;16.09,-13.02,;14.76,-12.26,;13.41,-13.02,;12.08,-12.26,;10.74,-13.02,;12.08,-10.71,;10.74,-9.94,;13.41,-9.94,;14.76,-10.71,;16.09,-9.94,;16.09,-8.4,;17.42,-10.71,;18.74,-9.94,;20.07,-10.71,;21.39,-9.95,;21.42,-8.42,;20.08,-7.64,;18.74,-8.41,;19.5,-9.73,;20.82,-8.97,)| Show InChI InChI=1S/C15H20IN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using (S)-[125I]-zacopride as the radioligand.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288284 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-iodo-2-...) Show SMILES COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2 |(16.09,-14.57,;16.09,-13.02,;14.76,-12.26,;13.41,-13.02,;12.08,-12.26,;10.74,-13.02,;12.08,-10.71,;10.74,-9.94,;13.41,-9.94,;14.76,-10.71,;16.09,-9.94,;16.09,-8.4,;17.42,-10.71,;18.74,-9.94,;20.07,-10.71,;21.39,-9.95,;21.42,-8.42,;20.08,-7.64,;18.74,-8.41,;19.5,-9.73,;20.82,-8.97,)| Show InChI InChI=1S/C15H20IN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using [125I]-DAIZAC as the radioligand.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288284 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-iodo-2-...) Show SMILES COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2 |(16.09,-14.57,;16.09,-13.02,;14.76,-12.26,;13.41,-13.02,;12.08,-12.26,;10.74,-13.02,;12.08,-10.71,;10.74,-9.94,;13.41,-9.94,;14.76,-10.71,;16.09,-9.94,;16.09,-8.4,;17.42,-10.71,;18.74,-9.94,;20.07,-10.71,;21.39,-9.95,;21.42,-8.42,;20.08,-7.64,;18.74,-8.41,;19.5,-9.73,;20.82,-8.97,)| Show InChI InChI=1S/C15H20IN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards 5-HT-3 receptor in whole rat brain using (S)-[125I]-zacopride as the radioligand.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50000492 ((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its antagonistic activity against 5-hydroxytryptamine 3 receptor in rat brain using [3H]-zacopride as the radioligand.				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50288285 (CHEMBL90314 | N-(S)-1-Aza-bicyclo[2.2.2]oct-3-yl-5...) Show SMILES COc1c(I)cc(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:13.13,(16.29,-14.6,;16.29,-13.05,;14.96,-12.28,;13.61,-13.05,;13.61,-14.67,;12.28,-12.28,;12.28,-10.73,;10.87,-9.92,;13.61,-9.96,;14.96,-10.73,;16.29,-9.96,;16.29,-8.41,;17.64,-10.73,;18.97,-9.96,;20.29,-10.73,;21.62,-9.97,;21.63,-8.44,;20.3,-7.66,;18.95,-8.42,;19.71,-9.75,;21.04,-8.99,)| Show InChI InChI=1S/C15H18ClIN2O2/c1-21-14-11(6-10(16)7-12(14)17)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8H2,1H3,(H,18,20)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for its antagonistic activity against 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 6: 2657-2662 (1996) Article DOI: 10.1016/S0960-894X(96)00497-0 BindingDB Entry DOI: 10.7270/Q20V8CRP
					More data for this Ligand-Target Pair