Compile Data Set for Download or QSAR

Found 12 hits of ki for drug = Astepro   

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
Histamine H1 receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay				Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human Histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced calcium flux preincubated for 3...				Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...				J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL					Assay Description Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO cells				Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL					Assay Description Displacement of [3H]prazosin from rat salivary gland adrenergic alpha1a receptor				Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux...				Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux...				Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	50.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging				Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	50.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging				Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	148	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation prox...				Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	148	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Antagonist activity at human Histamine H3 receptor expressed in CHO cell membranes assessed as inhibition of histamine-induced [35S]GTPgammaS binding...				Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL					Assay Description Displacement of [3H]mesulergine from recombinant human 5-ht2C expressed in CHO cells				Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C
					More data for this Ligand-Target Pair