Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 6399   

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
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126698 (US8778970, 5-6) Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.270	-54.6	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126709 (US8778970, 5-14) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.880	-51.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126702 (US8778970, 5-10) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OC(O)CC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)23(29)17-26(30)33-24/h2-5,15-16,19,26,30H,6-14,17H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30	-50.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126701 (US8778970, 5-9) Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.70	-50.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126703 (US8778970, 5-11) Show SMILES Cl.COCCOc1cc(CC2CCN(CC(O)c3ccc4OCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-33-26-15-19(2-4-22(26)27)14-18-6-9-28(10-7-18)17-24(30)20-3-5-25-21(16-20)23(29)8-11-32-25;/h2-5,15-16,18,24,30H,6-14,17H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126695 (US8778970, 5-3) Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24;/h2-5,15-16,19,23,29H,6-14,17H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.70	-48.9	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126699 (US8778970, 5-7) Show SMILES Cl.OCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H28BrNO4.ClH/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24;/h1-4,8,13,16-17,19,28H,5-7,9-12,14-15H2;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	3.5	-48.3	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126693 (US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13) Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4.60	-47.6	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126693 (US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13) Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	6.30	-46.8	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126700 (US8778970, 5-8) Show SMILES Oc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C23H26BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,27H,5-13H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	6.5	-46.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126693 (US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13) Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	8.20	-46.2	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126697 (US8778970, 5-5) Show SMILES OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc2C1=O Show InChI InChI=1S/C23H26BrNO4/c24-19-3-1-17(13-20(19)26)11-16-6-9-25(10-7-16)8-5-15-2-4-22-18(12-15)23(28)21(27)14-29-22/h1-4,12-13,16,21,26-27H,5-11,14H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	11	-45.4	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126696 (US8778970, 5-4) Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H30BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-15,18,22,28-29H,5-13,16H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	18	-44.2	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126710 (US8778970, 5-15) Show SMILES OC1CCOc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12 Show InChI InChI=1S/C23H28BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,21,26-27H,5-13H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	41	-42.2	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126694 (US8778970, 5-2) Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H32BrNO4/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24/h1-4,16-17,19,23,28-29H,5-15H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	72	-40.8	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126712 (US8778970, RE2) Show SMILES OCCOc1cc(CC2CCNCC2)ccc1Br Show InChI InChI=1S/C14H20BrNO2/c15-13-2-1-12(10-14(13)18-8-7-17)9-11-3-5-16-6-4-11/h1-2,10-11,16-17H,3-9H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	228	-37.9	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126711 (US8778970, RE1) Show SMILES Cl.COCCOc1cc(CC2CCNCC2)ccc1Br Show InChI InChI=1S/C15H22BrNO2.ClH/c1-18-8-9-19-15-11-13(2-3-14(15)16)10-12-4-6-17-7-5-12;/h2-3,11-12,17H,4-10H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	376	-36.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126704 (US8778970, 4-10) Show SMILES Cl.OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(OCC(O)=O)c4)CC3)cc2C1=O Show InChI InChI=1S/C25H28BrNO6.ClH/c26-20-3-1-18(13-23(20)33-15-24(29)30)11-17-6-9-27(10-7-17)8-5-16-2-4-22-19(12-16)25(31)21(28)14-32-22;/h1-4,12-13,17,21,28H,5-11,14-15H2,(H,29,30);1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	700	-35.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126705 (US8778970, 4-11) Show SMILES Cl.OC(=O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H26BrNO5.ClH/c26-21-3-1-19(15-24(21)32-16-25(29)30)13-18-6-10-27(11-7-18)9-5-17-2-4-23-20(14-17)22(28)8-12-31-23;/h1-4,8,12,14-15,18H,5-7,9-11,13,16H2,(H,29,30);1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126706 (US8778970, 4-12) Show SMILES Cl.OC(=O)COc1cc(CC2CCNCC2)ccc1Br Show InChI InChI=1S/C14H18BrNO3.ClH/c15-12-2-1-11(7-10-3-5-16-6-4-10)8-13(12)19-9-14(17)18;/h1-2,8,10,16H,3-7,9H2,(H,17,18);1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair