Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50028459   

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 H3 receptor (Homo sapiens (Human))	BDBM50278495 (4-chloro-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)pi...) Show SMILES ClC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H31ClN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278350 (4-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)pi...) Show SMILES FC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H31FN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278449 (4-bromo-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)pip...) Show SMILES BrC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H31BrN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278448 (4,4-difluoro-1-(4-(3-(piperidin-1-yl)propoxy)benzy...) Show SMILES FC1(F)CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H30F2N2O/c21-20(22)9-14-24(15-10-20)17-18-5-7-19(8-6-18)25-16-4-13-23-11-2-1-3-12-23/h5-8H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278445 (4-fluoro-1-(4-(3-(pyrrolidin-1-yl)propoxy)benzyl)p...) Show SMILES FC1CCN(Cc2ccc(OCCCN3CCCC3)cc2)CC1 Show InChI InChI=1S/C19H29FN2O/c20-18-8-13-22(14-9-18)16-17-4-6-19(7-5-17)23-15-3-12-21-10-1-2-11-21/h4-7,18H,1-3,8-16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278400 ((S)-1-(3-(4-((3-fluoropyrrolidin-1-yl)methyl)pheno...) Show SMILES F[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1 |r| Show InChI InChI=1S/C19H29FN2O/c20-18-9-13-22(16-18)15-17-5-7-19(8-6-17)23-14-4-12-21-10-2-1-3-11-21/h5-8,18H,1-4,9-16H2/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278444 ((R)-1-(3-(4-((3-fluoropyrrolidin-1-yl)methyl)pheno...) Show SMILES F[C@@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1 |r| Show InChI InChI=1S/C19H29FN2O/c20-18-9-13-22(16-18)15-17-5-7-19(8-6-17)23-14-4-12-21-10-2-1-3-11-21/h5-8,18H,1-4,9-16H2/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278446 ((R)-3-fluoro-1-(4-(3-(pyrrolidin-1-yl)propoxy)benz...) Show SMILES F[C@@H]1CCN(Cc2ccc(OCCCN3CCCC3)cc2)C1 |r| Show InChI InChI=1S/C18H27FN2O/c19-17-8-12-21(15-17)14-16-4-6-18(7-5-16)22-13-3-11-20-9-1-2-10-20/h4-7,17H,1-3,8-15H2/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278496 (1-(4-(3-(piperidin-1-yl)propoxy)benzyl)piperidin-4...) Show SMILES CS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C21H34N2O4S/c1-28(24,25)27-21-10-15-23(16-11-21)18-19-6-8-20(9-7-19)26-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278447 (4-fluoro-1-(3-(4-(pyrrolidin-1-ylmethyl)phenoxy)pr...) Show SMILES FC1CCN(CCCOc2ccc(CN3CCCC3)cc2)CC1 Show InChI InChI=1S/C19H29FN2O/c20-18-8-13-21(14-9-18)12-3-15-23-19-6-4-17(5-7-19)16-22-10-1-2-11-22/h4-7,18H,1-3,8-16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50247053 (1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...) Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1 Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50126888 (1-[4-(4-Piperidin-1-ylmethyl-benzyloxy)-benzyl]-pi...) Show SMILES C(Oc1ccc(CN2CCCCC2)cc1)c1ccc(CN2CCCCC2)cc1 Show InChI InChI=1S/C25H34N2O/c1-3-15-26(16-4-1)19-22-7-9-24(10-8-22)21-28-25-13-11-23(12-14-25)20-27-17-5-2-6-18-27/h7-14H,1-6,15-21H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50133003 (4-(3-(piperidin-1-yl)propoxy)benzonitrile | 4-(3-P...) Show SMILES N#Cc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278398 (1-(3-(4-(fluoromethyl)phenoxy)propyl)piperidine | ...) Show SMILES FCc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C15H22FNO/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	17.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278399 (1-(3-(4-(2-fluoroethyl)phenoxy)propyl)piperidine |...) Show SMILES FCCc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C16H24FNO/c17-10-9-15-5-7-16(8-6-15)19-14-4-13-18-11-2-1-3-12-18/h5-8H,1-4,9-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50278397 (4-(3-(4,4-difluoropiperidin-1-yl)propoxy)benzonitr...) Show SMILES FC1(F)CCN(CCCOc2ccc(cc2)C#N)CC1 Show InChI InChI=1S/C15H18F2N2O/c16-15(17)6-9-19(10-7-15)8-1-11-20-14-4-2-13(12-18)3-5-14/h2-5H,1,6-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johann Wolfgang Goethe-Universität Curated by ChEMBL					Assay Description Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells				Bioorg Med Chem Lett 19: 2172-5 (2009) Article DOI: 10.1016/j.bmcl.2009.02.110 BindingDB Entry DOI: 10.7270/Q2H41RBM
					More data for this Ligand-Target Pair