Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50036058   

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-1A adrenergic receptor (CALF)	BDBM50368446 (CHEMBL1203299) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccccc4)CC3)CC(=O)c2c1 Show InChI InChI=1S/C22H26N2O4S/c1-29(26,27)23-18-7-8-21-19(15-18)20(25)16-22(28-21)10-13-24(14-11-22)12-9-17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50003331 (CHEMBL101322 | CHEMBL1204312 | N-[4-oxo-1'-[2-(2-p...) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccccn4)CC3)CC(=O)c2c1 Show InChI InChI=1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50368441 (CHEMBL1203302) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc(cc4)[N+]([O-])=O)CC3)CC(=O)c2c1 Show InChI InChI=1S/C22H25N3O6S/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28/h2-7,14,23H,8-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor determined in a filtration-based assay using [3H]prazosin as ...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50368442 (CHEMBL1203297) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc(cc4)C#N)CC3)CC(=O)c2c1 Show InChI InChI=1S/C23H25N3O4S/c1-31(28,29)25-19-6-7-22-20(14-19)21(27)15-23(30-22)9-12-26(13-10-23)11-8-17-2-4-18(16-24)5-3-17/h2-7,14,25H,8-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50003335 (CHEMBL1204345 | CHEMBL129583 | L-691121 | N-[1''-(...) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CC(=O)c2c1 Show InChI InChI=1S/C22H24N4O5S/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18/h2-5,12-13,25H,6-11,14H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50368447 (CHEMBL1203301) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CC(O)c2c1 Show InChI InChI=1S/C22H26N4O5S/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18/h2-5,12-13,20,25,27H,6-11,14H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50368445 (CHEMBL1203300) Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CCc2c1 Show InChI InChI=1S/C22H26N4O4S/c1-31(27,28)25-18-3-5-21-17(15-18)6-8-22(29-21)9-12-26(13-10-22)11-7-16-2-4-19-20(14-16)24-30-23-19/h2-5,14-15,25H,6-13H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (CALF)	BDBM50368443 (CHEMBL1203296) Show SMILES CS(=O)(=O)Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1 Show InChI InChI=1S/C23H29N3O6S2/c1-33(28,29)24-18-5-3-17(4-6-18)9-12-26-13-10-23(11-14-26)16-21(27)20-15-19(25-34(2,30)31)7-8-22(20)32-23/h3-8,15,24-25H,9-14,16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...				J Med Chem 35: 3973-6 (1992) BindingDB Entry DOI: 10.7270/Q29P327D
					More data for this Ligand-Target Pair