Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 8135   

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
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM234385 (2-Methoxy-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4b...) Show SMILES COc1ccc2n3c(-c4ccccc4S3(=O)=O)c(OCCN(C)C)c2c1 Show InChI InChI=1S/C19H20N2O4S/c1-20(2)10-11-25-19-15-12-13(24-3)8-9-16(15)21-18(19)14-6-4-5-7-17(14)26(21,22)23/h4-9,12H,10-11H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	127	-40.9	n/a	n/a	n/a	n/a	n/a	7.4	37
Suven Life Sciences Ltd					Assay Description Briefly, receptor source and radioligand used were human recombinant expressed in HEK-293 cells and [3H] LSD (60–80 Ci/mmol), respectively. The ...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM234384 (2-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccc(Cl)cc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-14-11-12(19)7-8-15(14)21-17(18)13-5-3-4-6-16(13)25(21,22)23/h3-8,11H,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	464	-37.6	n/a	n/a	n/a	n/a	n/a	7.4	37
Suven Life Sciences Ltd					Assay Description Briefly, receptor source and radioligand used were human recombinant expressed in HEK-293 cells and [3H] LSD (60–80 Ci/mmol), respectively. The ...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM234386 (1-Fluoro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cccc(F)c12 Show InChI InChI=1S/C18H17FN2O3S/c1-20(2)10-11-24-18-16-13(19)7-5-8-14(16)21-17(18)12-6-3-4-9-15(12)25(21,22)23/h3-9H,10-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>500	>-37.4	n/a	n/a	n/a	n/a	n/a	7.4	37
Suven Life Sciences Ltd					Assay Description Briefly, receptor source and radioligand used were human recombinant expressed in HEK-293 cells and [3H] LSD (60–80 Ci/mmol), respectively. The ...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM234388 (3-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cc(Cl)ccc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-13-8-7-12(19)11-15(13)21-17(18)14-5-3-4-6-16(14)25(21,22)23/h3-8,11H,9-10H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description The cytochrome P450 inhibitory potential was determined using isoform-selective assays and heterologously expressed human CYP2D6 and CYP3A4.				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM234387 (10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b-azainden...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccccc12 Show InChI InChI=1S/C18H18N2O3S/c1-19(2)11-12-23-18-13-7-3-5-9-15(13)20-17(18)14-8-4-6-10-16(14)24(20,21)22/h3-10H,11-12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description The cytochrome P450 inhibitory potential was determined using isoform-selective assays and heterologously expressed human CYP2D6 and CYP3A4.				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM234388 (3-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cc(Cl)ccc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-13-8-7-12(19)11-15(13)21-17(18)14-5-3-4-6-16(14)25(21,22)23/h3-8,11H,9-10H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description Muscarinic acetylcholine receptor M1 was cloned into an expression vector and transfected in CHO cells along with CRE-Luc reporter system. Isolated c...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM234387 (10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b-azainden...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccccc12 Show InChI InChI=1S/C18H18N2O3S/c1-19(2)11-12-23-18-13-7-3-5-9-15(13)20-17(18)14-8-4-6-10-16(14)24(20,21)22/h3-10H,11-12H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description Muscarinic acetylcholine receptor M1 was cloned into an expression vector and transfected in CHO cells along with CRE-Luc reporter system. Isolated c...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM234387 (10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b-azainden...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccccc12 Show InChI InChI=1S/C18H18N2O3S/c1-19(2)11-12-23-18-13-7-3-5-9-15(13)20-17(18)14-8-4-6-10-16(14)24(20,21)22/h3-10H,11-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description Recombinant CHO cells were established by transfecting an expression vector encoding human 5-HT4a gene and CRE-Luc reporter system. Isolated colonies...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM234388 (3-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cc(Cl)ccc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-13-8-7-12(19)11-15(13)21-17(18)14-5-3-4-6-16(14)25(21,22)23/h3-8,11H,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description CHO cells were transfected with an expression vector encoding rat 5-HT7 gene and CRE-Luc reporter system. Colonies were isolated and screened with 10...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM234387 (10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b-azainden...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccccc12 Show InChI InChI=1S/C18H18N2O3S/c1-19(2)11-12-23-18-13-7-3-5-9-15(13)20-17(18)14-8-4-6-10-16(14)24(20,21)22/h3-10H,11-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description CHO cells were transfected with an expression vector encoding rat 5-HT7 gene and CRE-Luc reporter system. Colonies were isolated and screened with 10...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM234388 (3-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cc(Cl)ccc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-13-8-7-12(19)11-15(13)21-17(18)14-5-3-4-6-16(14)25(21,22)23/h3-8,11H,9-10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description Recombinant CHO cells were established by transfecting an expression vector encoding human 5-HT4a gene and CRE-Luc reporter system. Isolated colonies...				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM234388 (3-Chloro-10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2cc(Cl)ccc12 Show InChI InChI=1S/C18H17ClN2O3S/c1-20(2)9-10-24-18-13-8-7-12(19)11-15(13)21-17(18)14-5-3-4-6-16(14)25(21,22)23/h3-8,11H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description The cytochrome P450 inhibitory potential was determined using isoform-selective assays and heterologously expressed human CYP2D6 and CYP3A4.				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM234387 (10-(2-N,N-Dimethylaminoethoxy)-5-Thia-4-b-azainden...) Show SMILES CN(C)CCOc1c2-c3ccccc3S(=O)(=O)n2c2ccccc12 Show InChI InChI=1S/C18H18N2O3S/c1-19(2)11-12-23-18-13-7-3-5-9-15(13)20-17(18)14-8-4-6-10-16(14)24(20,21)22/h3-10H,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd					Assay Description The cytochrome P450 inhibitory potential was determined using isoform-selective assays and heterologously expressed human CYP2D6 and CYP3A4.				J Enzyme Inhib Med Chem 26: 341-9 (2011) Article DOI: 10.3109/14756366.2010.510471 BindingDB Entry DOI: 10.7270/Q2WW7GHT
					More data for this Ligand-Target Pair