Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50048411   

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 (Homo sapiens (Human))	BDBM50214492 (CHEMBL145725 | RS-16566) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)| Show InChI InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		0.145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50056419 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		0.182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50214492 (CHEMBL145725 | RS-16566) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)| Show InChI InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		0.537	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50214494 (CHEMBL142852 | RS-33800) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20| Show InChI InChI=1S/C19H25ClN4O/c1-11(2)24-10-21-18-16(6-12(20)7-17(18)24)19(25)22-13-8-14-4-5-15(9-13)23(14)3/h6-7,10-11,13-15H,4-5,8-9H2,1-3H3,(H,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50031475 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of racemic [3H]zacopride from rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50031475 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50214494 (CHEMBL142852 | RS-33800) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20| Show InChI InChI=1S/C19H25ClN4O/c1-11(2)24-10-21-18-16(6-12(20)7-17(18)24)19(25)22-13-8-14-4-5-15(9-13)23(14)3/h6-7,10-11,13-15H,4-5,8-9H2,1-3H3,(H,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50214492 (CHEMBL145725 | RS-16566) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)| Show InChI InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50214494 (CHEMBL142852 | RS-33800) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20| Show InChI InChI=1S/C19H25ClN4O/c1-11(2)24-10-21-18-16(6-12(20)7-17(18)24)19(25)22-13-8-14-4-5-15(9-13)23(14)3/h6-7,10-11,13-15H,4-5,8-9H2,1-3H3,(H,22,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50056419 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		437	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50214493 (CHEMBL145033 | RS-16456) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@@H]1CN2CCC1CC2 |wD:16.17,(10.97,-11.6,;11.99,-10.46,;13.51,-10.76,;11.51,-8.99,;12.41,-7.75,;11.5,-6.49,;10.03,-6.98,;8.7,-6.21,;7.37,-7.01,;7.37,-8.55,;6.03,-9.32,;8.7,-9.32,;10.04,-8.52,;8.69,-4.67,;7.36,-3.93,;10.03,-3.9,;10.02,-2.36,;8.69,-1.62,;8.69,-.08,;10.03,.72,;11.36,-.08,;11.36,-1.59,;10.58,-.26,;9.48,-1.36,)| Show InChI InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		602	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50214493 (CHEMBL145033 | RS-16456) Show SMILES CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@@H]1CN2CCC1CC2 |wD:16.17,(10.97,-11.6,;11.99,-10.46,;13.51,-10.76,;11.51,-8.99,;12.41,-7.75,;11.5,-6.49,;10.03,-6.98,;8.7,-6.21,;7.37,-7.01,;7.37,-8.55,;6.03,-9.32,;8.7,-9.32,;10.04,-8.52,;8.69,-4.67,;7.36,-3.93,;10.03,-3.9,;10.02,-2.36,;8.69,-1.62,;8.69,-.08,;10.03,.72,;11.36,-.08,;11.36,-1.59,;10.58,-.26,;9.48,-1.36,)| Show InChI InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		603	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50031475 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		2.82E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50056419 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| 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)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q2QZ2D49
					More data for this Ligand-Target Pair