Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50039050   

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))	BDBM50307815 (4-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(O)c12 |r| Show InChI InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)17-16-14(22(2)20-17)7-4-8-15(16)23/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307826 (1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]n...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(OCc3ccccc3)cccc12 |r| Show InChI InChI=1S/C25H30N4O2/c1-28-19-10-6-11-20(28)15-18(14-19)26-25(30)23-21-12-7-13-22(24(21)29(2)27-23)31-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-20H,6,10-11,14-16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307824 (7-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(O)cccc12 |r| Show InChI InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50000483 ((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...) Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4| Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1.45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307828 (1-(3-Aminopropyl)-N-[(3-endo)-9-methyl-9-azabicycl...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCN)c2ccccc12 |r| Show InChI InChI=1S/C20H29N5O/c1-24-15-6-4-7-16(24)13-14(12-15)22-20(26)19-17-8-2-3-9-18(17)25(23-19)11-5-10-21/h2-3,8-9,14-16H,4-7,10-13,21H2,1H3,(H,22,26)/t15-,16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307829 (5,5-difluoro-7,9-dimethyl-3-(2-(3-(3-((1S,5S)-9-me...) Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(CCCNC(=O)C\[NH+]=C2\C=CC3=Cc4c(C)cc(C)n4[B-](F)(F)N23)c2ccccc12 |c:27,t:29| Show InChI InChI=1S/C33H40BF2N8O2/c1-21-16-22(2)43-29(21)19-26-12-13-30(44(26)34(43,35)36)38-20-31(45)37-14-7-15-42-28-11-5-4-10-27(28)32(40-42)33(46)39-23-17-24-8-6-9-25(18-23)41(24)3/h4-5,10-13,16,19,23-25H,6-9,14-15,17-18,20H2,1-3H3,(H,37,45)(H,39,46)/q-1/p+1/b38-30-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Binding affinity to human 5HT3A receptor in HEK293 cells assessed as cell labeling by confocal microscopy				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307818 (5-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2ccc(O)cc12 |r| Show InChI InChI=1S/C18H24N4O2/c1-21-12-4-3-5-13(21)9-11(8-12)19-18(24)17-15-10-14(23)6-7-16(15)22(2)20-17/h6-7,10-13,23H,3-5,8-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307816 (4-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES COc1cccc2n(C)nc(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c12 |r| Show InChI InChI=1S/C19H26N4O2/c1-22-13-6-4-7-14(22)11-12(10-13)20-19(24)18-17-15(23(2)21-18)8-5-9-16(17)25-3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307827 (1-Methyl-N-[(3-endo)-9-(phenylmethyl)-9-azabicyclo...) Show SMILES Cn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c2ccccc12 |r| Show InChI InChI=1S/C24H28N4O/c1-27-22-13-6-5-12-21(22)23(26-27)24(29)25-18-14-19-10-7-11-20(15-18)28(19)16-17-8-3-2-4-9-17/h2-6,8-9,12-13,18-20H,7,10-11,14-16H2,1H3,(H,25,29)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	59.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307825 (7-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES COc1cccc2c(nn(C)c12)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C |r| Show InChI InChI=1S/C19H26N4O2/c1-22-13-6-4-7-14(22)11-12(10-13)20-19(24)17-15-8-5-9-16(25-3)18(15)23(2)21-17/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	71.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307822 (6-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES COc1ccc2c(nn(C)c2c1)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C |r| Show InChI InChI=1S/C19H26N4O2/c1-22-13-5-4-6-14(22)10-12(9-13)20-19(24)18-16-8-7-15(25-3)11-17(16)23(2)21-18/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,20,24)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	237	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307821 (6-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cc(O)ccc12 |r| Show InChI InChI=1S/C18H24N4O2/c1-21-12-4-3-5-13(21)9-11(8-12)19-18(24)17-15-7-6-14(23)10-16(15)22(2)20-17/h6-7,10-13,23H,3-5,8-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	279	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307817 (1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]n...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(OCc3ccccc3)c12 |r| Show InChI InChI=1S/C25H30N4O2/c1-28-19-10-6-11-20(28)15-18(14-19)26-25(30)24-23-21(29(2)27-24)12-7-13-22(23)31-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-20H,6,10-11,14-16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	375	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307823 (1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]n...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cc(OCc3ccccc3)ccc12 |r| Show InChI InChI=1S/C25H30N4O2/c1-28-19-9-6-10-20(28)14-18(13-19)26-25(30)24-22-12-11-21(15-23(22)29(2)27-24)31-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18-20H,6,9-10,13-14,16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	749	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307820 (1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]n...) Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2ccc(OCc3ccccc3)cc12 |r| Show InChI InChI=1S/C25H30N4O2/c1-28-19-9-6-10-20(28)14-18(13-19)26-25(30)24-22-15-21(11-12-23(22)29(2)27-24)31-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18-20H,6,9-10,13-14,16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50307819 (5-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...) Show SMILES COc1ccc2n(C)nc(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c2c1 |r| Show InChI InChI=1S/C19H26N4O2/c1-22-13-5-4-6-14(22)10-12(9-13)20-19(24)18-16-11-15(25-3)7-8-17(16)23(2)21-18/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,20,24)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warwick Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting				J Med Chem 53: 2324-8 (2010) Article DOI: 10.1021/jm901827x BindingDB Entry DOI: 10.7270/Q2JQ11Z5
					More data for this Ligand-Target Pair