Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50033279   

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 2A (PIG)	BDBM50342706 (3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-y...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)-c2ccncc2)CC1 Show InChI InChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342704 (3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-y...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)-c2cccs2)CC1 Show InChI InChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342714 (3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-y...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1 Show InChI InChI=1S/C30H35N3O2/c1-35-29-15-6-5-14-28(29)32-22-20-31(21-23-32)17-7-8-18-33-19-16-26-25(24-10-3-2-4-11-24)12-9-13-27(26)30(33)34/h2-6,9-15H,7-8,16-23H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342713 (3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-y...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)-c2ccccc2)CC1 Show InChI InChI=1S/C30H35N3O2/c1-35-29-12-6-5-11-28(29)32-21-19-31(20-22-32)16-7-8-17-33-18-15-26-23-25(13-14-27(26)30(33)34)24-9-3-2-4-10-24/h2-6,9-14,23H,7-8,15-22H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342715 (3,4-Dihydro-6-(2-furyl)-2-[4-(4-(2-methoxyphenyl)p...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)-c2ccco2)CC1 Show InChI InChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342707 (2-[4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl]-1-o...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)C#N)CC1 Show InChI InChI=1S/C25H30N4O2/c1-31-24-7-3-2-6-23(24)28-16-14-27(15-17-28)11-4-5-12-29-13-10-21-18-20(19-26)8-9-22(21)25(29)30/h2-3,6-9,18H,4-5,10-17H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342705 (2-[4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl]-2,3...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCCc3cc(ccc3C2=O)-c2cccs2)CC1 Show InChI InChI=1S/C29H35N3O2S/c1-34-27-10-3-2-9-26(27)31-19-17-30(18-20-31)14-4-5-15-32-16-6-8-23-22-24(28-11-7-21-35-28)12-13-25(23)29(32)33/h2-3,7,9-13,21-22H,4-6,8,14-20H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342711 (7-methoxy-2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)...) Show SMILES COc1ccc2c(CCCN(CCCCN3CCN(CC3)c3ccccc3OC)C2=O)c1 Show InChI InChI=1S/C26H35N3O3/c1-31-22-11-12-23-21(20-22)8-7-15-29(26(23)30)14-6-5-13-27-16-18-28(19-17-27)24-9-3-4-10-25(24)32-2/h3-4,9-12,20H,5-8,13-19H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342712 (6-fluoro-2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)b...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1 Show InChI InChI=1S/C24H30FN3O2/c1-30-23-7-3-2-6-22(23)27-16-14-26(15-17-27)11-4-5-12-28-13-10-19-18-20(25)8-9-21(19)24(28)29/h2-3,6-9,18H,4-5,10-17H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342708 (3,4-Dihydro-6-ethynyl-2-[4-(4-(2-methoxyphenyl)pip...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)C#C)CC1 Show InChI InChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342709 (2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-3,4...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1 Show InChI InChI=1S/C24H31N3O2/c1-29-23-11-5-4-10-22(23)26-18-16-25(17-19-26)13-6-7-14-27-15-12-20-8-2-3-9-21(20)24(27)28/h2-5,8-11H,6-7,12-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50342710 (2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-2,3...) Show SMILES COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1 Show InChI InChI=1S/C25H33N3O2/c1-30-24-13-5-4-12-23(24)27-19-17-26(18-20-27)14-6-7-15-28-16-8-10-21-9-2-3-11-22(21)25(28)29/h2-5,9,11-13H,6-8,10,14-20H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]Ketanserin from pig 5-HT2 receptor				Bioorg Med Chem Lett 21: 2670-4 (2011) Article DOI: 10.1016/j.bmcl.2010.12.083 BindingDB Entry DOI: 10.7270/Q2GF0TT4
					More data for this Ligand-Target Pair