Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50044694   

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))	BDBM50392759 (CHEMBL2151157) Show SMILES CC(C)N1CCCN(CC1)C(=O)C1CCN(CC1)c1ccc(nc1)C(F)(F)F Show InChI InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50262939 (2-Methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}pheny...) Show SMILES Cc1nc2cccc(c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1)C(F)(F)F Show InChI InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026359 (CHEMBL3331152) Show SMILES Cc1cn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]c1=O Show InChI InChI=1S/C20H27N3O3/c1-16-14-23(20(25)21-19(16)24)15-17-6-8-18(9-7-17)26-13-5-12-22-10-3-2-4-11-22/h6-9,14H,2-5,10-13,15H2,1H3,(H,21,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026367 (CHEMBL3331144) Show SMILES O=C(c1ccccc1)n1c(=O)ccn(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O Show InChI InChI=1S/C26H29N3O4/c30-24-14-18-28(26(32)29(24)25(31)22-8-3-1-4-9-22)20-21-10-12-23(13-11-21)33-19-7-17-27-15-5-2-6-16-27/h1,3-4,8-14,18H,2,5-7,15-17,19-20H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					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	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026360 (CHEMBL3331151) Show SMILES O=c1ccn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]1 Show InChI InChI=1S/C19H25N3O3/c23-18-9-13-22(19(24)20-18)15-16-5-7-17(8-6-16)25-14-4-12-21-10-2-1-3-11-21/h5-9,13H,1-4,10-12,14-15H2,(H,20,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026358 (CHEMBL3331153) Show SMILES Cc1c(C)c(=O)[nH]c(=O)n1Cc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C21H29N3O3/c1-16-17(2)24(21(26)22-20(16)25)15-18-7-9-19(10-8-18)27-14-6-13-23-11-4-3-5-12-23/h7-10H,3-6,11-15H2,1-2H3,(H,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026355 (CHEMBL3331157) Show SMILES O=c1cccnn1-c1ccc2nc(sc2c1)N1CC[C@H](C1)N1CCCCC1 |r| Show InChI InChI=1S/C20H23N5OS/c26-19-5-4-9-21-25(19)15-6-7-17-18(13-15)27-20(22-17)24-12-8-16(14-24)23-10-2-1-3-11-23/h4-7,9,13,16H,1-3,8,10-12,14H2/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026357 (CHEMBL3331154) Show SMILES O=c1cc[nH]c(=O)n1Cc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C19H25N3O3/c23-18-9-10-20-19(24)22(18)15-16-5-7-17(8-6-16)25-14-4-13-21-11-2-1-3-12-21/h5-10H,1-4,11-15H2,(H,20,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026366 (CHEMBL3331145) Show SMILES Cc1cn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O Show InChI InChI=1S/C27H31N3O4/c1-21-19-29(27(33)30(25(21)31)26(32)23-9-4-2-5-10-23)20-22-11-13-24(14-12-22)34-18-8-17-28-15-6-3-7-16-28/h2,4-5,9-14,19H,3,6-8,15-18,20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026365 (CHEMBL3331146) Show SMILES Cc1c(C)c(=O)n(C(=O)c2ccccc2)c(=O)n1Cc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H33N3O4/c1-21-22(2)30(28(34)31(26(21)32)27(33)24-10-5-3-6-11-24)20-23-12-14-25(15-13-23)35-19-9-18-29-16-7-4-8-17-29/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026362 (CHEMBL3331149) Show SMILES Cc1c(C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n1C(=O)OC(C)(C)C Show InChI InChI=1S/C26H37N3O5/c1-19-20(2)29(25(32)34-26(3,4)5)24(31)28(23(19)30)18-21-10-12-22(13-11-21)33-17-9-16-27-14-7-6-8-15-27/h10-13H,6-9,14-18H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026363 (CHEMBL3331148) Show SMILES Cc1cn(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O Show InChI InChI=1S/C25H35N3O5/c1-19-17-28(24(31)33-25(2,3)4)23(30)27(22(19)29)18-20-9-11-21(12-10-20)32-16-8-15-26-13-6-5-7-14-26/h9-12,17H,5-8,13-16,18H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026364 (CHEMBL3331147) Show SMILES CC(C)(C)OC(=O)n1ccc(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O Show InChI InChI=1S/C24H33N3O5/c1-24(2,3)32-23(30)26-16-12-21(28)27(22(26)29)18-19-8-10-20(11-9-19)31-17-7-15-25-13-5-4-6-14-25/h8-12,16H,4-7,13-15,17-18H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026356 (CHEMBL3331155) Show SMILES Cc1c[nH]c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O Show InChI InChI=1S/C20H27N3O3/c1-16-14-21-20(25)23(19(16)24)15-17-6-8-18(9-7-17)26-13-5-12-22-10-3-2-4-11-22/h6-9,14H,2-5,10-13,15H2,1H3,(H,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50026354 (CHEMBL3331158) Show SMILES C[C@H]1CCCN1CCCOc1ccc(cc1)C(\CN1CCCCC1=O)=N\OC(C)(C)C |r| Show InChI InChI=1S/C25H39N3O3/c1-20-9-7-16-27(20)17-8-18-30-22-13-11-21(12-14-22)23(26-31-25(2,3)4)19-28-15-6-5-10-24(28)29/h11-14,20H,5-10,15-19H2,1-4H3/b26-23+/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Binding affinity to rat H3 receptor				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026372 (CHEMBL3331143) Show SMILES O=C(c1ccccc1)n1c(=O)ccn(CCCN2CCCCC2)c1=O Show InChI InChI=1S/C19H23N3O3/c23-17-10-15-21(14-7-13-20-11-5-2-6-12-20)19(25)22(17)18(24)16-8-3-1-4-9-16/h1,3-4,8-10,15H,2,5-7,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50026361 (CHEMBL3331150) Show SMILES O=c1ccn(CCCN2CCCCC2)c(=O)[nH]1 Show InChI InChI=1S/C12H19N3O2/c16-11-5-10-15(12(17)13-11)9-4-8-14-6-2-1-3-7-14/h5,10H,1-4,6-9H2,(H,13,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay				Eur J Med Chem 86: 578-88 (2014) Article DOI: 10.1016/j.ejmech.2014.09.011 BindingDB Entry DOI: 10.7270/Q2222WCC
					More data for this Ligand-Target Pair