Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50037341   

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 6 (Homo sapiens (Human))	BDBM50130263 (4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-su...) Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C19H23N3O3S/c1-21(2)11-10-14-13-22(19-9-6-16(25-3)12-18(14)19)26(23,24)17-7-4-15(20)5-8-17/h4-9,12-13H,10-11,20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50093055 (CHEMBL443796 | {2-[5-Methoxy-1-(naphthalene-1-sulf...) Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1cccc2ccccc12 Show InChI InChI=1S/C23H24N2O3S/c1-24(2)14-13-18-16-25(22-12-11-19(28-3)15-21(18)22)29(26,27)23-10-6-8-17-7-4-5-9-20(17)23/h4-12,15-16H,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50093054 (CHEMBL75010 | {2-[5-Methoxy-1-(naphthalene-2-sulfo...) Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C23H24N2O3S/c1-24(2)13-12-19-16-25(23-11-9-20(28-3)15-22(19)23)29(26,27)21-10-8-17-6-4-5-7-18(17)14-21/h4-11,14-16H,12-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM34141 (CHEMBL76237 | MS-245) Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50150981 (CHEMBL365040 | [2-(1-Benzenesulfonyl-5-methoxy-2-p...) Show SMILES CCCc1c(CCN(C)C)c2cc(OC)ccc2n1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H28N2O3S/c1-5-9-21-19(14-15-23(2)3)20-16-17(27-4)12-13-22(20)24(21)28(25,26)18-10-7-6-8-11-18/h6-8,10-13,16H,5,9,14-15H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50093048 (CHEMBL72554 | {2-[7-Methoxy-1-(naphthalene-2-sulfo...) Show SMILES COc1cccc2c(CCN(C)C)cn(c12)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C23H24N2O3S/c1-24(2)14-13-19-16-25(23-21(19)9-6-10-22(23)28-3)29(26,27)20-12-11-17-7-4-5-8-18(17)15-20/h4-12,15-16H,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM34142 (2-ethyl-5-methoxy-N,N-dimethyltryptamine | CHEMBL2...) Show SMILES CCc1[nH]c2ccc(OC)cc2c1CCN(C)C Show InChI InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50085978 (CHEMBL7379 | [2-(5-Methoxy-2-propyl-1H-indol-3-yl)...) Show SMILES CCCc1[nH]c2ccc(OC)cc2c1CCN(C)C Show InChI InChI=1S/C16H24N2O/c1-5-6-15-13(9-10-18(2)3)14-11-12(19-4)7-8-16(14)17-15/h7-8,11,17H,5-6,9-10H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50150980 (CHEMBL363035 | [2-(3H-Indol-1-yl)-ethyl]-dimethyl-...) Show SMILES CN(C)CC[N+]1=CCc2ccccc12 |t:5| Show InChI InChI=1S/C12H17N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-6,8H,7,9-10H2,1-2H3/q+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50108308 ((2-Indol-1-yl-ethyl)-dimethyl-amine | (2-Indol-1-y...) Show SMILES CN(C)CCn1ccc2ccccc12 Show InChI InChI=1S/C12H16N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-8H,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50150979 (CHEMBL422471 | [2-(2,3-Dihydro-indol-1-yl)-ethyl]-...) Show SMILES CN(C)CCN1CCc2ccccc12 Show InChI InChI=1S/C12H18N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50130291 (CHEMBL97017 | [2-(7-Methoxy-1H-indol-3-yl)-ethyl]-...) Show SMILES COc1cccc2c(CCN(C)C)c[nH]c12 Show InChI InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-13-11(10)5-4-6-12(13)16-3/h4-6,9,14H,7-8H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.96E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 6 receptor				Bioorg Med Chem Lett 14: 4569-73 (2004) Article DOI: 10.1016/j.bmcl.2004.05.076 BindingDB Entry DOI: 10.7270/Q2CJ8F73
					More data for this Ligand-Target Pair