Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50035839   

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 dopamine transporter (MOUSE)	BDBM50014237 (6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...) Show SMILES CSc1ccc(cc1)C1CN2CCC[C@@H]2c2ccccc12 Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18?,19-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50021879 (6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...) Show SMILES Clc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12 Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM25870 (1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014226 (10-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10...) Show SMILES CSc1ccc(cc1)C1CN2CCC[C@@H]2c2c(Cl)cccc12 Show InChI InChI=1S/C19H20ClNS/c1-22-14-9-7-13(8-10-14)16-12-21-11-3-6-18(21)19-15(16)4-2-5-17(19)20/h2,4-5,7-10,16,18H,3,6,11-12H2,1H3/t16?,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014242 (6-(2-Methoxy-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...) Show SMILES COc1ccccc1C1CN2CCCC2c2ccccc12 Show InChI InChI=1S/C19H21NO/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014228 (10-Bromo-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10b...) Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2c(Br)cccc12 Show InChI InChI=1S/C19H20BrNS/c1-22-14-9-7-13(8-10-14)16-12-21-11-3-6-18(21)19-15(16)4-2-5-17(19)20/h2,4-5,7-10,16,18H,3,6,11-12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014241 (6-(4-Trifluoromethyl-phenyl)-1,2,3,5,6,10b-hexahyd...) Show SMILES FC(F)(F)c1ccc(cc1)C1CN2CCCC2c2ccccc12 Show InChI InChI=1S/C19H18F3N/c20-19(21,22)14-9-7-13(8-10-14)17-12-23-11-3-6-18(23)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014231 (6-(2,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-py...) Show SMILES Clc1ccc(C2CN3CCCC3c3ccccc23)c(Cl)c1 Show InChI InChI=1S/C18H17Cl2N/c19-12-7-8-14(17(20)10-12)16-11-21-9-3-6-18(21)15-5-2-1-4-13(15)16/h1-2,4-5,7-8,10,16,18H,3,6,9,11H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014224 (8-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10b...) Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2ccc(Cl)cc12 Show InChI InChI=1S/C19H20ClNS/c1-22-15-7-4-13(5-8-15)18-12-21-10-2-3-19(21)16-9-6-14(20)11-17(16)18/h4-9,11,18-19H,2-3,10,12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014247 ((3R,4S)-3-(4-Methoxy-phenoxymethyl)-1-methyl-4-phe...) Show SMILES COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1 Show InChI InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM30130 (CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...) Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014240 (6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...) Show SMILES CSc1ccccc1C1CN2CCCC2c2ccccc12 Show InChI InChI=1S/C19H21NS/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014225 (4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinol...) Show SMILES NC(=O)c1ccc(cc1)C1CN2CCCC2c2ccccc12 Show InChI InChI=1S/C19H20N2O/c20-19(22)14-9-7-13(8-10-14)17-12-21-11-3-6-18(21)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2,(H2,20,22)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014245 (6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]iso...) Show SMILES [H][C@]12CCCN1C[C@@]([H])(c1ccccc1)c1ccccc21 |r| Show InChI InChI=1S/C18H19N/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17/h1-5,7-10,17-18H,6,11-13H2/t17?,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50014230 (6-(4-Methanesulfonyl-phenyl)-1,2,3,5,6,10b-hexahyd...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1CN2CCCC2c2ccccc12 Show InChI InChI=1S/C19H21NO2S/c1-23(21,22)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (MOUSE)	BDBM50010859 (CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...) Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McNeil Pharmaceutical Curated by ChEMBL					Assay Description Tested in vitro for serotonin(5-HT) neuronal uptake inhibition				J Med Chem 33: 2793-7 (1990) BindingDB Entry DOI: 10.7270/Q27S7PB4
					More data for this Ligand-Target Pair