Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50035865   

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
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015195 (CHEMBL545363 | N-(4-{2-Hydroxy-3-[2-(4-imidazol-1-...) Show SMILES CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(cc2)-n2ccnc2)cc1 Show InChI InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50010833 (CHEMBL552615 | CHEMBL99585 | Ersentilide | N-(4-{2...) Show SMILES CS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(cc2)-n2ccnc2)cc1 Show InChI InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015190 (CHEMBL536800 | N-(4-{2-Hydroxy-3-[2-(4-imidazol-1-...) Show SMILES CC(C)(COc1ccc(cc1)-n1ccnc1)NCC(O)COc1ccc(NS(C)(=O)=O)cc1 Show InChI InChI=1S/C23H30N4O5S/c1-23(2,16-32-22-10-6-19(7-11-22)27-13-12-24-17-27)25-14-20(28)15-31-21-8-4-18(5-9-21)26-33(3,29)30/h4-13,17,20,25-26,28H,14-16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015194 (CHEMBL11629 | N-[4-(2-Hydroxy-3-{2-[4-(2-methyl-im...) Show SMILES Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1 Show InChI InChI=1S/C22H28N4O5S/c1-17-24-11-13-26(17)19-5-9-21(10-6-19)30-14-12-23-15-20(27)16-31-22-7-3-18(4-8-22)25-32(2,28)29/h3-11,13,20,23,25,27H,12,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM25762 (CHEMBL471 | N-{4-[1-hydroxy-2-(propan-2-ylamino)et...) Show SMILES CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 Show InChI InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015191 (CHEMBL11944 | N-[4-(2-Hydroxy-3-{2-[4-(2-methyl-im...) Show SMILES CN(c1ccc(OCC(O)CNCCOc2ccc(cc2)-n2ccnc2C)cc1)S(C)(=O)=O Show InChI InChI=1S/C23H30N4O5S/c1-18-25-12-14-27(18)20-6-10-22(11-7-20)31-15-13-24-16-21(28)17-32-23-8-4-19(5-9-23)26(2)33(3,29)30/h4-12,14,21,24,28H,13,15-17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015196 (CHEMBL542544 | N-(4-{2-Hydroxy-3-[2-(4-imidazol-1-...) Show SMILES CN(c1ccc(OCC(O)CNCCOc2ccc(cc2)-n2ccnc2)cc1)S(C)(=O)=O Show InChI InChI=1S/C22H28N4O5S/c1-25(32(2,28)29)18-3-7-22(8-4-18)31-16-20(27)15-23-12-14-30-21-9-5-19(6-10-21)26-13-11-24-17-26/h3-11,13,17,20,23,27H,12,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50015193 (CHEMBL543251 | N-(4-{2-Hydroxy-3-[2-(4-imidazol-1-...) Show SMILES CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(cc2)-n2ccnc2)cc1 Show InChI InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)				J Med Chem 33: 1087-90 (1990) BindingDB Entry DOI: 10.7270/Q2DB82FG
					More data for this Ligand-Target Pair