Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50048335   

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/3B (Rattus norvegicus-RAT)	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		0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50212854 (CHEMBL283483) Show SMILES [H][C@@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.10,wD:1.0,THB:9:1:5.4:7.8,(8.46,-2.1,;7.7,-.77,;8.72,.25,;10.55,.65,;10.79,1.7,;9.8,1.07,;9.5,-.27,;10.83,-1.55,;11.88,-.61,;6.32,-1.48,;6.37,-3.09,;7.72,-3.84,;5.05,-3.86,;5.07,-5.39,;3.73,-6.18,;2.39,-5.41,;2.38,-3.87,;1.05,-3.09,;-.3,-3.87,;1.05,-1.55,;-.28,-.78,;2.38,-.78,;3.72,-1.57,;5.03,-.79,;5.01,.75,;3.73,-3.09,)| Show InChI InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					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		3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM85330 (CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...) Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50212855 (CHEMBL28499) Show SMILES [H][C@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.0,wD:1.10,THB:9:1:5.4:7.8,(6.83,1.19,;7.23,-.29,;8.25,.72,;10.09,1.11,;10.32,2.17,;9.33,1.54,;9.03,.2,;10.37,-1.08,;11.41,-.14,;5.85,-1.01,;5.9,-2.62,;7.25,-3.37,;4.57,-3.39,;4.61,-4.92,;3.26,-5.71,;1.93,-4.94,;1.92,-3.4,;.58,-2.63,;-.76,-3.4,;.58,-1.08,;-.75,-.31,;1.92,-.31,;3.25,-1.11,;4.56,-.33,;4.54,1.22,;3.26,-2.63,)| Show InChI InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50212856 (CHEMBL27966) Show SMILES CN1CCC(CC1)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 Show InChI InChI=1S/C18H18ClN3O2/c1-21-7-5-10(6-8-21)22-17(23)12-4-2-3-11-15(12)13(18(22)24)9-14(19)16(11)20/h2-4,9-10H,5-8,20H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to 5-hydroxytryptamine 3 receptor was determined in rat cerebro cortical membranes using [3H]quipazine.				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50212856 (CHEMBL27966) Show SMILES CN1CCC(CC1)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 Show InChI InChI=1S/C18H18ClN3O2/c1-21-7-5-10(6-8-21)22-17(23)12-4-2-3-11-15(12)13(18(22)24)9-14(19)16(11)20/h2-4,9-10H,5-8,20H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50212854 (CHEMBL283483) Show SMILES [H][C@@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.10,wD:1.0,THB:9:1:5.4:7.8,(8.46,-2.1,;7.7,-.77,;8.72,.25,;10.55,.65,;10.79,1.7,;9.8,1.07,;9.5,-.27,;10.83,-1.55,;11.88,-.61,;6.32,-1.48,;6.37,-3.09,;7.72,-3.84,;5.05,-3.86,;5.07,-5.39,;3.73,-6.18,;2.39,-5.41,;2.38,-3.87,;1.05,-3.09,;-.3,-3.87,;1.05,-1.55,;-.28,-.78,;2.38,-.78,;3.72,-1.57,;5.03,-.79,;5.01,.75,;3.73,-3.09,)| Show InChI InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	n/a	n/a	6.30	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 4 (RAT)	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		n/a	n/a	n/a	n/a	63	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (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		n/a	n/a	n/a	n/a	501	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50212855 (CHEMBL28499) Show SMILES [H][C@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.0,wD:1.10,THB:9:1:5.4:7.8,(6.83,1.19,;7.23,-.29,;8.25,.72,;10.09,1.11,;10.32,2.17,;9.33,1.54,;9.03,.2,;10.37,-1.08,;11.41,-.14,;5.85,-1.01,;5.9,-2.62,;7.25,-3.37,;4.57,-3.39,;4.61,-4.92,;3.26,-5.71,;1.93,-4.94,;1.92,-3.4,;.58,-2.63,;-.76,-3.4,;.58,-1.08,;-.75,-.31,;1.92,-.31,;3.25,-1.11,;4.56,-.33,;4.54,1.22,;3.26,-2.63,)| Show InChI InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
TBA					Assay Description 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae				Citation and Details BindingDB Entry DOI: 10.7270/Q2959KQ0
					More data for this Ligand-Target Pair