Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 6038   

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 (Rattus norvegicus (rat))	BDBM105212 (2-(4-Nonyl-piperazin-1-yl)-6-nitroquinoline (9)) Show SMILES CCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C22H32N4O2/c1-2-3-4-5-6-7-8-13-24-14-16-25(17-15-24)22-12-9-19-18-20(26(27)28)10-11-21(19)23-22/h9-12,18H,2-8,13-17H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80	-49.9	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105213 (2-(4-Decyl-piperazin-1-yl)-6-nitroquinoline (10)) Show SMILES CCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C23H34N4O2/c1-2-3-4-5-6-7-8-9-14-25-15-17-26(18-16-25)23-13-10-20-19-21(27(28)29)11-12-22(20)24-23/h10-13,19H,2-9,14-18H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.5	-47.6	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105214 (2-(4-Undecyl-piperazin-1-yl)-6-nitroquinoline (11)) Show SMILES CCCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C24H36N4O2/c1-2-3-4-5-6-7-8-9-10-15-26-16-18-27(19-17-26)24-14-11-21-20-22(28(29)30)12-13-23(21)25-24/h11-14,20H,2-10,15-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.6	-45.1	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105215 (2-(4-Dodecyl-piperazin-1-yl)-6-nitroquinoline (12)) Show SMILES CCCCCCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C25H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-16-27-17-19-28(20-18-27)25-15-12-22-21-23(29(30)31)13-14-24(22)26-25/h12-15,21H,2-11,16-20H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16.1	-44.5	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105211 (2-(4-Octyl-piperazin-1-yl)-6-nitroquinoline (8)) Show SMILES CCCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-12-23-13-15-24(16-14-23)21-11-8-18-17-19(25(26)27)9-10-20(18)22-21/h8-11,17H,2-7,12-16H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20.8	-43.8	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105207 (2-(4-Butyl-piperazin-1-yl)-6-nitroquinoline (4)) Show SMILES CCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C17H22N4O2/c1-2-3-8-19-9-11-20(12-10-19)17-7-4-14-13-15(21(22)23)5-6-16(14)18-17/h4-7,13H,2-3,8-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	-43.5	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105210 (2-(4-Heptyl-piperazin-1-yl)-6-nitroquinoline (7)) Show SMILES CCCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C20H28N4O2/c1-2-3-4-5-6-11-22-12-14-23(15-13-22)20-10-7-17-16-18(24(25)26)8-9-19(17)21-20/h7-10,16H,2-6,11-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	54.1	-41.5	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105209 (2-(4-Hexyl-piperazin-1-yl)-6-nitroquinoline (6)) Show SMILES CCCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C19H26N4O2/c1-2-3-4-5-10-21-11-13-22(14-12-21)19-9-6-16-15-17(23(24)25)7-8-18(16)20-19/h6-9,15H,2-5,10-14H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	72.9	-40.7	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105208 (2-(4-Pentyl-piperazin-1-yl)-6-nitroquinoline (5)) Show SMILES CCCCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C18H24N4O2/c1-2-3-4-9-20-10-12-21(13-11-20)18-8-5-15-14-16(22(23)24)6-7-17(15)19-18/h5-8,14H,2-4,9-13H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	80.5	-40.5	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105205 (2-(4-Ethyl-piperazin-1-yl)-6-nitroquinoline (2)) Show SMILES CCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C15H18N4O2/c1-2-17-7-9-18(10-8-17)15-6-3-12-11-13(19(20)21)4-5-14(12)16-15/h3-6,11H,2,7-10H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	86.1	-40.3	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105206 (2-(4-Propyl-piperazin-1-yl)-6-nitroquinoline (3)) Show SMILES CCCN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C16H20N4O2/c1-2-7-18-8-10-19(11-9-18)16-6-3-13-12-14(20(21)22)4-5-15(13)17-16/h3-6,12H,2,7-11H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	496	-36.0	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM105204 (2-(4-Methyl-piperazin-1-yl)-6-nitroquinoline (1)) Show SMILES CN1CCN(CC1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C14H16N4O2/c1-16-6-8-17(9-7-16)14-5-2-11-10-12(18(19)20)3-4-13(11)15-14/h2-5,10H,6-9H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	-33.6	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Troms£					Assay Description The assay was performed in accordance with the method described by Owens et al. with slight modifications. Rat cerebral cortex was homogenized in 30...				Chem Biol Drug Des 81: 695-706 (2013) Article DOI: 10.1111/cbdd.12116 BindingDB Entry DOI: 10.7270/Q2542M7W
					More data for this Ligand-Target Pair