Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50044267   

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))	BDBM50418840 (CHEMBL1800659) Show SMILES CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 Show InChI InChI=1S/C26H35N3O4S/c1-2-3-16-29(23(31)13-19-33-18-12-20-7-5-4-6-8-20)17-15-27-14-11-21-9-10-22(30)24-25(21)34-26(32)28-24/h4-10,27,30H,2-3,11-19H2,1H3,(H,28,32)	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
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50010941 (CHEMBL3265157) Show SMILES CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 Show InChI InChI=1S/C28H40N4O4S/c1-3-31(4-2)18-19-32(25(34)14-21-36-20-13-22-8-6-5-7-9-22)17-16-29-15-12-23-10-11-24(33)26-27(23)37-28(35)30-26/h5-11,29,33H,3-4,12-21H2,1-2H3,(H,30,35)	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
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50010977 (CHEMBL3265168) Show SMILES CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc2ccccc2c1 Show InChI InChI=1S/C32H42N4O4S/c1-3-35(4-2)19-20-36(18-17-33-16-13-26-11-12-28(37)30-31(26)41-32(39)34-30)29(38)15-22-40-21-14-24-9-10-25-7-5-6-8-27(25)23-24/h5-12,23,33,37H,3-4,13-22H2,1-2H3,(H,34,39)	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	10	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50010972 (CHEMBL3265163) Show SMILES CC(C)N(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1 Show InChI InChI=1S/C29H41ClN4O4S/c1-21(2)33(3)15-5-16-34(26(36)12-19-38-18-11-22-6-4-7-24(30)20-22)17-14-31-13-10-23-8-9-25(35)27-28(23)39-29(37)32-27/h4,6-9,20-21,31,35H,5,10-19H2,1-3H3,(H,32,37)	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	5	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50010976 (CHEMBL3265167) Show SMILES Br.CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12 Show InChI InChI=1S/C32H42N4O4S.BrH/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25;/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.30	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50010962 (CHEMBL3265160) Show SMILES CN(C)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 Show InChI InChI=1S/C26H36N4O4S/c1-29(2)16-17-30(23(32)12-19-34-18-11-20-6-4-3-5-7-20)15-14-27-13-10-21-8-9-22(31)24-25(21)35-26(33)28-24/h3-9,27,31H,10-19H2,1-2H3,(H,28,33)	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	6.30	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by Alpha...				ACS Med Chem Lett 5: 416-21 (2014) Article DOI: 10.1021/ml4005232 BindingDB Entry DOI: 10.7270/Q2ZC84D5
					More data for this Ligand-Target Pair