Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'macdonald' and Initial = 'ir'   

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
Cholinesterase (Homo sapiens (Human))	BDBM50219206 (Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...) Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50308418 (CHEMBL605824 | N-[2-(N',N'-diisopropylamin...) Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	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
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM120262 (EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...) Show SMILES CC[N+](C)(C)c1cccc(O)c1 Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50308418 (CHEMBL605824 | N-[2-(N',N'-diisopropylamin...) Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at serotonin 5HT3 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50100134 (2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...) Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at serotonin 5HT3 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50100134 (2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...) Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50219223 (1-(10H-phenothiazin-10-yl)-4-phenylbutan-1-one | C...) Show SMILES O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C22H19NOS/c24-22(16-8-11-17-9-2-1-3-10-17)23-18-12-4-6-14-20(18)25-21-15-7-5-13-19(21)23/h1-7,9-10,12-15H,8,11,16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	9.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM120262 (EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...) Show SMILES CC[N+](C)(C)c1cccc(O)c1 Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	1.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair