Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50037949   

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 (Homo sapiens (Human))	BDBM50211035 ((1S,2S,3S,5R)-methyl 3-(4-iodophenyl)-8-methyl-8-a...) Show SMILES COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7| Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50084717 ((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7| Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	347	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211019 (CHEMBL233088 | methyl 2-(3,4-dichlorophenyl)cycloh...) Show SMILES COC(=O)C1=C(CCCCC1)c1ccc(Cl)c(Cl)c1 |t:4| Show InChI InChI=1S/C15H16Cl2O2/c1-19-15(18)12-6-4-2-3-5-11(12)10-7-8-13(16)14(17)9-10/h7-9H,2-6H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	515	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211008 (CHEMBL232870 | methyl 2-(4-chlorophenyl)cyclohex-1...) Show SMILES COC(=O)C1=C(CCCC1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C14H15ClO2/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h6-9H,2-5H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	589	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211029 (CHEMBL395910 | methyl 2-(3,4-dichlorophenyl)cycloh...) Show SMILES COC(=O)C1=C(CCCC1)c1ccc(Cl)c(Cl)c1 |t:4| Show InChI InChI=1S/C14H14Cl2O2/c1-18-14(17)11-5-3-2-4-10(11)9-6-7-12(15)13(16)8-9/h6-8H,2-5H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	625	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211017 (CHEMBL232299 | methyl 2-(biphenyl-4-yl)cyclohept-1...) Show SMILES COC(=O)C1=C(CCCCC1)c1ccc(cc1)-c1ccccc1 |t:4| Show InChI InChI=1S/C21H22O2/c1-23-21(22)20-11-7-3-6-10-19(20)18-14-12-17(13-15-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211045 (CHEMBL232068 | methyl 2-(naphthalen-2-yl)cyclohex-...) Show SMILES COC(=O)C1=C(CCCC1)c1ccc2ccccc2c1 |t:4| Show InChI InChI=1S/C18H18O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-3,6-7,10-12H,4-5,8-9H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211027 (CHEMBL394585 | methyl 2-(4-chlorophenyl)cyclopent-...) Show SMILES COC(=O)C1=C(CCC1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C13H13ClO2/c1-16-13(15)12-4-2-3-11(12)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211037 (CHEMBL398009 | methyl 2-(4-chlorophenyl)cyclohept-...) Show SMILES COC(=O)C1=C(CCCCC1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C15H17ClO2/c1-18-15(17)14-6-4-2-3-5-13(14)11-7-9-12(16)10-8-11/h7-10H,2-6H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211032 (CHEMBL232671 | methyl 2-(3-chlorophenyl)cyclopent-...) Show SMILES COC(=O)C1=C(CCC1)c1cccc(Cl)c1 |t:4| Show InChI InChI=1S/C13H13ClO2/c1-16-13(15)12-7-3-6-11(12)9-4-2-5-10(14)8-9/h2,4-5,8H,3,6-7H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211013 (CHEMBL396318 | methyl 2-(3-chlorophenyl)cyclohept-...) Show SMILES COC(=O)C1=C(CCCCC1)c1cccc(Cl)c1 |t:4| Show InChI InChI=1S/C15H17ClO2/c1-18-15(17)14-9-4-2-3-8-13(14)11-6-5-7-12(16)10-11/h5-7,10H,2-4,8-9H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211023 (CHEMBL245061 | methyl 2-(3,4-dichlorophenyl)cyclop...) Show SMILES COC(=O)C1=C(CCC1)c1ccc(Cl)c(Cl)c1 |t:4| Show InChI InChI=1S/C13H12Cl2O2/c1-17-13(16)10-4-2-3-9(10)8-5-6-11(14)12(15)7-8/h5-7H,2-4H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211039 (CHEMBL232672 | methyl 2-(4-methoxyphenyl)cyclopent...) Show SMILES COC(=O)C1=C(CCC1)c1ccc(OC)cc1 |t:4| Show InChI InChI=1S/C14H16O3/c1-16-11-8-6-10(7-9-11)12-4-3-5-13(12)14(15)17-2/h6-9H,3-5H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211006 (CHEMBL396082 | methyl 2-(naphthalen-2-yl)cyclopent...) Show SMILES COC(=O)C1=C(CCC1)c1ccc2ccccc2c1 |t:4| Show InChI InChI=1S/C17H16O2/c1-19-17(18)16-8-4-7-15(16)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11H,4,7-8H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211024 (CHEMBL231858 | methyl 2-(3-chlorophenyl)cyclohex-1...) Show SMILES COC(=O)C1=C(CCCC1)c1cccc(Cl)c1 |t:4| Show InChI InChI=1S/C14H15ClO2/c1-17-14(16)13-8-3-2-7-12(13)10-5-4-6-11(15)9-10/h4-6,9H,2-3,7-8H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211002 (1,2-dichloro-4-(2-(prop-1-enyl)cyclohex-1-enyl)ben...) Show SMILES C\C=C\C1=C(CCCC1)c1ccc(Cl)c(Cl)c1 |t:3| Show InChI InChI=1S/C15H16Cl2/c1-2-5-11-6-3-4-7-13(11)12-8-9-14(16)15(17)10-12/h2,5,8-10H,3-4,6-7H2,1H3/b5-2+	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211030 (CHEMBL232867 | methyl 2-(4-acetylphenyl)cyclopent-...) Show SMILES COC(=O)C1=C(CCC1)c1ccc(cc1)C(C)=O |t:4| Show InChI InChI=1S/C15H16O3/c1-10(16)11-6-8-12(9-7-11)13-4-3-5-14(13)15(17)18-2/h6-9H,3-5H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50211010 (CHEMBL232674 | methyl 2-(3-aminophenyl)cyclopent-1...) Show SMILES COC(=O)C1=C(CCC1)c1cccc(N)c1 |t:4| Show InChI InChI=1S/C13H15NO2/c1-16-13(15)12-7-3-6-11(12)9-4-2-5-10(14)8-9/h2,4-5,8H,3,6-7,14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.21E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Aarhus Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane				Bioorg Med Chem 15: 4159-74 (2007) Article DOI: 10.1016/j.bmc.2007.03.069 BindingDB Entry DOI: 10.7270/Q2ZC83PB
					More data for this Ligand-Target Pair