Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50041811   

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-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151720 (ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...) Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 |r| Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	0.501	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416059 (CHEMBL1085399) Show SMILES CS(=O)(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r| Show InChI InChI=1S/C25H38N2O7S/c1-35(31,32)27-23-8-6-7-20(15-23)19-34-14-13-33-12-5-3-2-4-11-26-17-25(30)21-9-10-24(29)22(16-21)18-28/h6-10,15-16,25-30H,2-5,11-14,17-19H2,1H3/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.251	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416058 (CHEMBL1085638) Show SMILES NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r| Show InChI InChI=1S/C25H37N3O6/c26-25(32)28-22-7-5-6-19(14-22)18-34-13-12-33-11-4-2-1-3-10-27-16-24(31)20-8-9-23(30)21(15-20)17-29/h5-9,14-15,24,27,29-31H,1-4,10-13,16-18H2,(H3,26,28,32)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416065 (CHEMBL1086535) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1ccc(O)cc1 |r| Show InChI InChI=1S/C24H35NO6/c26-17-21-15-20(7-10-23(21)28)24(29)16-25-11-3-1-2-4-12-30-13-14-31-18-19-5-8-22(27)9-6-19/h5-10,15,24-29H,1-4,11-14,16-18H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416066 (CHEMBL1086536) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1cccc(O)c1 |r| Show InChI InChI=1S/C24H35NO6/c26-17-21-15-20(8-9-23(21)28)24(29)16-25-10-3-1-2-4-11-30-12-13-31-18-19-6-5-7-22(27)14-19/h5-9,14-15,24-29H,1-4,10-13,16-18H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.794	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416067 (CHEMBL1085837) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1cccc2ccccc12 |r| Show InChI InChI=1S/C28H37NO5/c30-20-25-18-23(12-13-27(25)31)28(32)19-29-14-5-1-2-6-15-33-16-17-34-21-24-10-7-9-22-8-3-4-11-26(22)24/h3-4,7-13,18,28-32H,1-2,5-6,14-17,19-21H2/t28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.126	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416068 (CHEMBL1083884) Show SMILES OCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1 |r| Show InChI InChI=1S/C17H29NO5/c19-8-10-23-9-4-2-1-3-7-18-12-17(22)14-5-6-16(21)15(11-14)13-20/h5-6,11,17-22H,1-4,7-10,12-13H2/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50413485 (CHEMBL446840 | CHEMBL483200) Show SMILES NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r| Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.158	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416060 (4-(2-((6-((2-(((2,6-dichlorophenyl)methyl)oxy)ethy...) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.398	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416061 (CHEMBL1084648) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C24H33Cl2NO5/c25-21-6-7-22(26)20(14-21)17-32-12-11-31-10-4-2-1-3-9-27-15-24(30)18-5-8-23(29)19(13-18)16-28/h5-8,13-14,24,27-30H,1-4,9-12,15-17H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.398	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416062 (CHEMBL1084891) Show SMILES Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r| Show InChI InChI=1S/C26H39NO5/c1-20-13-21(2)15-22(14-20)19-32-12-11-31-10-6-4-3-5-9-27-17-26(30)23-7-8-25(29)24(16-23)18-28/h7-8,13-16,26-30H,3-6,9-12,17-19H2,1-2H3/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.398	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416069 (CHEMBL1084649) Show SMILES Cc1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 |r| Show InChI InChI=1S/C25H37NO5/c1-20-6-8-21(9-7-20)19-31-15-14-30-13-5-3-2-4-12-26-17-25(29)22-10-11-24(28)23(16-22)18-27/h6-11,16,25-29H,2-5,12-15,17-19H2,1H3/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416070 (CHEMBL1084654) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H34ClNO5/c25-22-8-5-19(6-9-22)18-31-14-13-30-12-4-2-1-3-11-26-16-24(29)20-7-10-23(28)21(15-20)17-27/h5-10,15,24,26-29H,1-4,11-14,16-18H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416063 (CHEMBL1084655) Show SMILES NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 |r| Show InChI InChI=1S/C24H36N2O7S/c25-34(30,31)22-8-5-19(6-9-22)18-33-14-13-32-12-4-2-1-3-11-26-16-24(29)20-7-10-23(28)21(15-20)17-27/h5-10,15,24,26-29H,1-4,11-14,16-18H2,(H2,25,30,31)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416057 (CHEMBL1085395) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1ccccc1 |r| Show InChI InChI=1S/C24H35NO5/c26-18-22-16-21(10-11-23(22)27)24(28)17-25-12-6-1-2-7-13-29-14-15-30-19-20-8-4-3-5-9-20/h3-5,8-11,16,24-28H,1-2,6-7,12-15,17-19H2/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50416064 (CHEMBL1084656) Show SMILES NS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r| Show InChI InChI=1S/C24H36N2O7S/c25-34(30,31)22-7-5-6-19(14-22)18-33-13-12-32-11-4-2-1-3-10-26-16-24(29)20-8-9-23(28)21(15-20)17-27/h5-9,14-15,24,26-29H,1-4,10-13,16-18H2,(H2,25,30,31)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair
Beta-2 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM25771 (1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...) Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1 Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	0.251	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after...				J Med Chem 53: 4522-30 (2010) Article DOI: 10.1021/jm100326d BindingDB Entry DOI: 10.7270/Q23N24N1
					More data for this Ligand-Target Pair				3D Structure (crystal)