Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50010107   

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))	BDBM50091096 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Serotonin transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50091098 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Serotonin transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50091097 (3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Serotonin transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50091095 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...) Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1 Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Serotonin transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50091096 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	115	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Dopamine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50091096 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Norepinephrine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50091098 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Norepinephrine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50091097 (3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Norepinephrine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50091097 (3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Dopamine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50091095 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...) Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1 Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Norepinephrine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50091098 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.04E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Dopamine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50091095 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...) Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1 Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centre for Addiction and Mental Health Curated by ChEMBL					Assay Description In vitro binding affinity on cloned Dopamine transporter				J Med Chem 43: 3103-10 (2000) BindingDB Entry DOI: 10.7270/Q2J67G4W
					More data for this Ligand-Target Pair