Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50035468   

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-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026773 (3,6-Dimethoxy-tricyclo[6.2.2.0*2,7*]dodeca-2,4,6-t...) Show SMILES COc1ccc(OC)c2C3CCC(C[C@H]3N)c12 Show InChI InChI=1S/C14H19NO2/c1-16-11-5-6-12(17-2)14-9-4-3-8(13(11)14)7-10(9)15/h5-6,8-10H,3-4,7,15H2,1-2H3/t8?,9?,10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026774 (7,10-Dimethoxy-1,2,3,4,4a,5,6,10b-octahydro-benzo[...) Show SMILES COc1ccc(OC)c2C3CCCN[C@@H]3CCc12 Show InChI InChI=1S/C15H21NO2/c1-17-13-7-8-14(18-2)15-10-4-3-9-16-12(10)6-5-11(13)15/h7-8,10,12,16H,3-6,9H2,1-2H3/t10?,12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM23981 ((2S)-1,2,3,4-Tetrahydro-naphthalen-2-ylamine | 1,2...) Show SMILES NC1CCc2ccccc2C1 Show InChI InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026775 (4,7-Dimethoxy-indan-2-ylamine | CHEMBL284307) Show SMILES COc1ccc(OC)c2CC(N)Cc12 Show InChI InChI=1S/C11H15NO2/c1-13-10-3-4-11(14-2)9-6-7(12)5-8(9)10/h3-4,7H,5-6,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026777 (2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...) Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	n/a	n/a	n/a	n/a	720	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026783 (5,8-Dimethoxy-1,2,3,4-tetrahydro-naphthalen-2-ylam...) Show SMILES COc1ccc(OC)c2CC(N)CCc12 Show InChI InChI=1S/C12H17NO2/c1-14-11-5-6-12(15-2)10-7-8(13)3-4-9(10)11/h5-6,8H,3-4,7,13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026778 (2-(2,5-Dimethoxy-phenyl)-ethylamine | 2-(2,5-dimet...) Show SMILES COc1ccc(OC)c(CCN)c1 Show InChI InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026780 (1,4-Dimethoxy-6,7,8,9-tetrahydro-5H-benzocyclohept...) Show SMILES COc1ccc(OC)c2CC(N)CCCc12 Show InChI InChI=1S/C13H19NO2/c1-15-12-6-7-13(16-2)11-8-9(14)4-3-5-10(11)12/h6-7,9H,3-5,8,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026779 (7,10-Dimethoxy-1,2,3,4,4a,5,6,10b-octahydro-benzo[...) Show SMILES COc1ccc(OC)c2C3CCCN[C@H]3CCc12 Show InChI InChI=1S/C15H21NO2/c1-17-13-7-8-14(18-2)15-10-4-3-9-16-12(10)6-5-11(13)15/h7-8,10,12,16H,3-6,9H2,1-2H3/t10?,12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026781 (3,6-Dimethoxy-tricyclo[6.2.2.0*2,7*]dodeca-2,4,6-t...) Show SMILES COc1ccc(OC)c2C3CCC(C[C@@H]3N)c12 Show InChI InChI=1S/C14H19NO2/c1-16-11-5-6-12(17-2)14-9-4-3-8(13(11)14)7-10(9)15/h5-6,8-10H,3-4,7,15H2,1-2H3/t8?,9?,10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026782 (5,8-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline | CH...) Show SMILES COc1ccc(OC)c2CNCCc12 Show InChI InChI=1S/C11H15NO2/c1-13-10-3-4-11(14-2)9-7-12-6-5-8(9)10/h3-4,12H,5-7H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026776 (2,5-Dimethoxy-1,1a,6,6a-tetrahydro-cyclopropa[a]in...) Show SMILES COc1ccc(OC)c2C3[C@H](N)C3Cc12 Show InChI InChI=1S/C12H15NO2/c1-14-8-3-4-9(15-2)10-6(8)5-7-11(10)12(7)13/h3-4,7,11-12H,5,13H2,1-2H3/t7?,11?,12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	340	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Alpha-1 adrenergic receptor agonist activity in rabbit ear artery				J Med Chem 24: 1432-7 (1982) BindingDB Entry DOI: 10.7270/Q2XW4KB0
					More data for this Ligand-Target Pair