Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50047881   

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-1B adrenergic receptor (Homo sapiens (Human))	BDBM50060964 ((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...) Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50160154 (1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...) Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195264 (CHEMBL3957222) Show SMILES COc1ccc2[nH]c3CN4CCc5cc(OC)c(OCc6ccccc6)cc5C4Cc3c2c1 Show InChI InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-28(33-17-18-6-4-3-5-7-18)27(32-2)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195273 (CHEMBL3948551) Show SMILES Oc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1 Show InChI InChI=1S/C20H18N2O3/c23-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-22(18)9-17(15)21-16/h1-2,5-6,8,18,21,23H,3-4,7,9-10H2	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195280 (CHEMBL3984249) Show SMILES COc1cccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c12 Show InChI InChI=1S/C21H20N2O3/c1-24-18-4-2-3-15-21(18)14-8-17-13-9-20-19(25-11-26-20)7-12(13)5-6-23(17)10-16(14)22-15/h2-4,7,9,17,22H,5-6,8,10-11H2,1H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195274 (CHEMBL3892879) Show SMILES [H][C@@]12Cc3c(CN1CCc1cc4OCOc4cc21)[nH]c1ccc(OC)cc31 |r| Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3/t19-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195272 (CHEMBL3938121) Show SMILES Fc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1 Show InChI InChI=1S/C20H17FN2O2/c21-12-1-2-16-14(6-12)15-7-18-13-8-20-19(24-10-25-20)5-11(13)3-4-23(18)9-17(15)22-16/h1-2,5-6,8,18,22H,3-4,7,9-10H2	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195265 (CHEMBL3932187) Show SMILES C1Oc2cc3CCN4Cc5[nH]c6ccccc6c5CC4c3cc2O1 Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195271 (CHEMBL3937032) Show SMILES [H][C@@]12Cc3c(CN1CCc1cc4OCOc4cc21)[nH]c1ccccc31 |r| Show InChI InChI=1S/C20H18N2O2/c1-2-4-16-13(3-1)15-8-18-14-9-20-19(23-11-24-20)7-12(14)5-6-22(18)10-17(15)21-16/h1-4,7,9,18,21H,5-6,8,10-11H2/t18-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195267 (CHEMBL3952204) Show SMILES COc1ccc2c3CC4N(CCc5cc6OCOc6cc45)Cc3[nH]c2c1 Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-14-16-8-19-15-9-21-20(25-11-26-21)6-12(15)4-5-23(19)10-18(16)22-17(14)7-13/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195283 (CHEMBL3968227) Show SMILES CCCOc1cc2C3Cc4c(CN3CCc2cc1OC)[nH]c1ccc(OC)cc41 Show InChI InChI=1S/C24H28N2O3/c1-4-9-29-24-13-17-15(10-23(24)28-3)7-8-26-14-21-19(12-22(17)26)18-11-16(27-2)5-6-20(18)25-21/h5-6,10-11,13,22,25H,4,7-9,12,14H2,1-3H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50195275 (CHEMBL3916182) Show SMILES COc1ccc2[nH]c3CN4CCc5cc6OCOc6cc5C4Cc3c2c1 Show InChI InChI=1S/C21H20N2O3/c1-24-13-2-3-17-15(7-13)16-8-19-14-9-21-20(25-11-26-21)6-12(14)4-5-23(19)10-18(16)22-17/h2-3,6-7,9,19,22H,4-5,8,10-11H2,1H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-indu...				J Med Chem 59: 9489-9502 (2016) Article DOI: 10.1021/acs.jmedchem.6b01217 BindingDB Entry DOI: 10.7270/Q2TB18VD
					More data for this Ligand-Target Pair