Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50000154   

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 (Rattus norvegicus (Rat))	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Rattus norvegicus)	BDBM50002132 ((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...) Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM)				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002132 ((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...) Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002133 ((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...) Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002132 ((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...) Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1	PDB Reactome pathway 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
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Canis familiaris)	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards beta-2 adrenergic receptor in rat soleus membrane by displacing(-)-isoproterenol (50 microM)				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Rattus norvegicus)	BDBM50002133 ((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...) Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM)				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002133 ((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...) Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Rattus norvegicus)	BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM)				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+6	n/a	n/a	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Rattus norvegicus)	BDBM50002133 ((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...) Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	8.40	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	1.5	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50002133 ((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...) Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Rattus norvegicus)	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta adrenergic receptor activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Rattus norvegicus)	BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Rattus norvegicus)	BDBM50002132 ((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...) Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a
American Cyanamid Company Curated by ChEMBL					Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...				J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN
					More data for this Ligand-Target Pair