Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50009660   

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 (GUINEA PIG)	BDBM50530831 (CHEMBL4438390) Show SMILES CC(C)CC1NCCc2cc(O)c(O)cc12 Show InChI InChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					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	1.20	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human beta2 adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by measuri...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50029050 ((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...) Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human alpha1 beta adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by m...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (GUINEA PIG)	BDBM50530831 (CHEMBL4438390) Show SMILES CC(C)CC1NCCc2cc(O)c(O)cc12 Show InChI InChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (GUINEA PIG)	BDBM50090488 (1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...) Show SMILES Oc1cc2CCNC(Cc3ccccc3)c2cc1O Show InChI InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	800	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50029050 ((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...) Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human alpha1 beta adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by m...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50029050 ((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...) Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human beta1 adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by measuri...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50029050 ((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...) Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human beta1 adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by measuri...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					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	1.20	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at human beta2 adrenergic receptor expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium influx by measuri...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-2 adrenergic receptor (GUINEA PIG)	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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (GUINEA PIG)	BDBM50090488 (1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...) Show SMILES Oc1cc2CCNC(Cc3ccccc3)c2cc1O Show InChI InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	800	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (GUINEA PIG)	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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle...				J Nat Prod 82: 2986-2993 (2019) Article DOI: 10.1021/acs.jnatprod.9b00418 BindingDB Entry DOI: 10.7270/Q2RF5ZH4
					More data for this Ligand-Target Pair