Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50007925   

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 1B (Homo sapiens (Human))	BDBM50069315 (C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-(...) Show SMILES CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12 Show InChI InChI=1S/C36H48N6O4S2/c1-39(2)17-15-31-21-37-35-13-11-29(19-33(31)35)25-47(43,44)41(5)23-27-7-9-28(10-8-27)24-42(6)48(45,46)26-30-12-14-36-34(20-30)32(22-38-36)16-18-40(3)4/h7-14,19-22,37-38H,15-18,23-26H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1B receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50033383 ((S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)m...) Show SMILES CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 Show InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	DrugBank PubMed	0.760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1D receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50069315 (C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-(...) Show SMILES CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12 Show InChI InChI=1S/C36H48N6O4S2/c1-39(2)17-15-31-21-37-35-13-11-29(19-33(31)35)25-47(43,44)41(5)23-27-7-9-28(10-8-27)24-42(6)48(45,46)26-30-12-14-36-34(20-30)32(22-38-36)16-18-40(3)4/h7-14,19-22,37-38H,15-18,23-26H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1D receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50033383 ((S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)m...) Show SMILES CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 Show InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	DrugBank PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1B receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50005835 ((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...) Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	DrugBank PubMed	8.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1D receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50069315 (C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-(...) Show SMILES CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12 Show InChI InChI=1S/C36H48N6O4S2/c1-39(2)17-15-31-21-37-35-13-11-29(19-33(31)35)25-47(43,44)41(5)23-27-7-9-28(10-8-27)24-42(6)48(45,46)26-30-12-14-36-34(20-30)32(22-38-36)16-18-40(3)4/h7-14,19-22,37-38H,15-18,23-26H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50005835 ((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...) Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	DrugBank PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1B receptor using [3H]-5-CT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50033383 ((S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)m...) Show SMILES CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 Show InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50005835 ((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...) Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	PubMed	407	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50033383 ((S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)m...) Show SMILES CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 Show InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	DrugBank PubMed	n/a	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description Effective concentration of the compound determined by measuring inhibition of forskolin-stimulated c-AMP formation at 5-hydroxytryptamine 1B receptor...				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50005835 ((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...) Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	DrugBank PubMed	n/a	n/a	n/a	n/a	38	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description Effective concentration of the compound determined by measuring inhibition of forskolin-stimulated c-AMP formation at 5-hydroxytryptamine 1B receptor...				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50069315 (C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-(...) Show SMILES CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12 Show InChI InChI=1S/C36H48N6O4S2/c1-39(2)17-15-31-21-37-35-13-11-29(19-33(31)35)25-47(43,44)41(5)23-27-7-9-28(10-8-27)24-42(6)48(45,46)26-30-12-14-36-34(20-30)32(22-38-36)16-18-40(3)4/h7-14,19-22,37-38H,15-18,23-26H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	0.580	n/a	n/a	n/a	n/a
Centre de Recherche Pierre FABRE Curated by ChEMBL					Assay Description Effective concentration of the compound determined by measuring inhibition of forskolin-stimulated c-AMP formation at 5-hydroxytryptamine 1B receptor...				Bioorg Med Chem Lett 8: 675-80 (1999) BindingDB Entry DOI: 10.7270/Q24B30F8
					More data for this Ligand-Target Pair