Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50029771   

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
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287720 (6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...) Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12 Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against human Alpha-1b adrenergic receptor				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287720 (6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...) Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12 Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287718 (6-Bromo-3-[4-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1nc(c[nH]1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C19H13BrN4/c20-11-5-6-13-15(9-22-17(13)7-11)19-23-10-18(24-19)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22H,(H,23,24)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50287720 (6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...) Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12 Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity was determined against Alpha-1a adrenergic receptor				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287720 (6,7-Dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4...) Show SMILES CN1C[C@@H](NC[C@H]1c1c[nH]c2cc(Br)ccc12)c1c[nH]c2c(Br)c(Br)cc(O)c12 Show InChI InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287719 (6-Bromo-3-[2-(1H-indol-3-yl)-1H-imidazol-4-yl]-1H-...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1c[nH]c(n1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C19H13BrN4/c20-11-5-6-13-14(8-22-17(13)7-11)18-10-23-19(24-18)15-9-21-16-4-2-1-3-12(15)16/h1-10,21-22H,(H,23,24)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287723 (6-bromo-3-[4-(6-bromo-1H-3-indolyl)-1H-2-imidazoly...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1c[nH]c(n1)-c1c[nH]c2cc(Br)ccc12 Show InChI InChI=1S/C19H12Br2N4/c20-10-1-3-12-14(7-22-16(12)5-10)18-9-24-19(25-18)15-8-23-17-6-11(21)2-4-13(15)17/h1-9,22-23H,(H,24,25)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287719 (6-Bromo-3-[2-(1H-indol-3-yl)-1H-imidazol-4-yl]-1H-...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1c[nH]c(n1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C19H13BrN4/c20-11-5-6-13-14(8-22-17(13)7-11)18-10-23-19(24-18)15-9-21-16-4-2-1-3-12(15)16/h1-10,21-22H,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287722 (CHEMBL436760 | [4-(6-Bromo-1H-indol-3-yl)-1H-imida...) Show SMILES Oc1ccc2c(c[nH]c2c1)C(=O)c1nc(c[nH]1)-c1c[nH]c2cc(Br)ccc12 Show InChI InChI=1S/C20H13BrN4O2/c21-10-1-3-12-14(7-22-16(12)5-10)18-9-24-20(25-18)19(27)15-8-23-17-6-11(26)2-4-13(15)17/h1-9,22-23,26H,(H,24,25)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287718 (6-Bromo-3-[4-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1nc(c[nH]1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C19H13BrN4/c20-11-5-6-13-15(9-22-17(13)7-11)19-23-10-18(24-19)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22H,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50287721 ((6-Hydroxy-1H-indol-3-yl)-[5-(1H-indol-3-yl)-1H-im...) Show SMILES Oc1ccc2c(c[nH]c2c1)C(=O)c1nc(c[nH]1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H14N4O2/c25-11-5-6-13-15(9-22-17(13)7-11)19(26)20-23-10-18(24-20)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22,25H,(H,23,24)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]-HEAT (2-...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287723 (6-bromo-3-[4-(6-bromo-1H-3-indolyl)-1H-2-imidazoly...) Show SMILES Brc1ccc2c(c[nH]c2c1)-c1c[nH]c(n1)-c1c[nH]c2cc(Br)ccc12 Show InChI InChI=1S/C19H12Br2N4/c20-10-1-3-12-14(7-22-16(12)5-10)18-9-24-19(25-18)15-8-23-17-6-11(21)2-4-13(15)17/h1-9,22-23H,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.14E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287721 ((6-Hydroxy-1H-indol-3-yl)-[5-(1H-indol-3-yl)-1H-im...) Show SMILES Oc1ccc2c(c[nH]c2c1)C(=O)c1nc(c[nH]1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H14N4O2/c25-11-5-6-13-15(9-22-17(13)7-11)19(26)20-23-10-18(24-20)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22,25H,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4.74E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster alpha1b adrenergic receptor by displacing [125I]-HEAT (2-b...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50287722 (CHEMBL436760 | [4-(6-Bromo-1H-indol-3-yl)-1H-imida...) Show SMILES Oc1ccc2c(c[nH]c2c1)C(=O)c1nc(c[nH]1)-c1c[nH]c2cc(Br)ccc12 Show InChI InChI=1S/C20H13BrN4O2/c21-10-1-3-12-14(7-22-16(12)5-10)18-9-24-20(25-18)19(27)15-8-23-17-6-11(26)2-4-13(15)17/h1-9,22-23,26H,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]-HEAT (2-beta-(4-hyd...				Bioorg Med Chem Lett 6: 2103-2106 (1996) Article DOI: 10.1016/0960-894X(96)00376-9 BindingDB Entry DOI: 10.7270/Q2SJ1KMR
					More data for this Ligand-Target Pair