Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50037944   

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 (Rattus norvegicus (rat))	BDBM50209498 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[(1Hind...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2Cc1cc2ccccc2[nH]1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14| Show InChI InChI=1S/C29H29F2N3O/c30-23-9-5-20(6-10-23)29(21-7-11-24(31)12-8-21)35-14-13-33-18-26-16-27(19-33)34(26)17-25-15-22-3-1-2-4-28(22)32-25/h1-12,15,26-27,29,32H,13-14,16-19H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209493 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[3-(2-m...) Show SMILES Cc1ccccc1\C=C\CN1C2CC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |w:11.38,13.15,TLB:9:10:15.34.14:12,THB:16:15:10:12| Show InChI InChI=1S/C30H32F2N2O/c1-22-5-2-3-6-23(22)7-4-16-34-28-19-29(34)21-33(20-28)17-18-35-30(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h2-15,28-30H,16-21H2,1H3/b7-4+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209495 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[(1Hind...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2CC1=Cc2ccccc2C1)c1ccc(F)cc1 |w:13.13,15.16,t:22,TLB:10:11:17:14| Show InChI InChI=1S/C30H30F2N2O/c31-26-9-5-22(6-10-26)30(23-7-11-27(32)12-8-23)35-14-13-33-19-28-17-29(20-33)34(28)18-21-15-24-3-1-2-4-25(24)16-21/h1-12,15,28-30H,13-14,16-20H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209497 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[(E)-3-...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2C\C=C\c1ccco1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14,18:17:11.12.16:14| Show InChI InChI=1S/C27H28F2N2O2/c28-22-9-5-20(6-10-22)27(21-7-11-23(29)12-8-21)33-16-14-30-18-24-17-25(19-30)31(24)13-1-3-26-4-2-15-32-26/h1-12,15,24-25,27H,13-14,16-19H2/b3-1+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209491 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-cinnamy...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2C\C=C\c1ccccc1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14,18:17:11.12.16:14| Show InChI InChI=1S/C29H30F2N2O/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)34-18-17-32-20-27-19-28(21-32)33(27)16-4-7-22-5-2-1-3-6-22/h1-15,27-29H,16-21H2/b7-4+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209490 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[(E)-3-...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2C\C=C\c1cccs1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14,18:17:11.12.16:14| Show InChI InChI=1S/C27H28F2N2OS/c28-22-9-5-20(6-10-22)27(21-7-11-23(29)12-8-21)32-15-14-30-18-24-17-25(19-30)31(24)13-1-3-26-4-2-16-33-26/h1-12,16,24-25,27H,13-15,17-19H2/b3-1+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209496 (6-[(benzo[b]thiophen-2-yl)methyl]-3-{2-[bis-(4-flu...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2Cc1cc2ccccc2s1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14| Show InChI InChI=1S/C29H28F2N2OS/c30-23-9-5-20(6-10-23)29(21-7-11-24(31)12-8-21)34-14-13-32-17-25-16-26(18-32)33(25)19-27-15-22-3-1-2-4-28(22)35-27/h1-12,15,25-26,29H,13-14,16-19H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209494 (6-[(benzofuran-2-yl)methyl]-3-{2-[bis-(4-fluorophe...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2Cc1cc2ccccc2o1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14| Show InChI InChI=1S/C29H28F2N2O2/c30-23-9-5-20(6-10-23)29(21-7-11-24(31)12-8-21)34-14-13-32-17-25-16-26(18-32)33(25)19-27-15-22-3-1-2-4-28(22)35-27/h1-12,15,25-26,29H,13-14,16-19H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50209492 (3-{2-[bis-(4-fluorophenyl)methoxy]ethyl}-6-[(E)-3-...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CC(C1)N2C\C=C\c1ccc2ccccc2c1)c1ccc(F)cc1 |w:13.13,15.16,TLB:10:11:17:14,18:17:11.12.16:14| Show InChI InChI=1S/C33H32F2N2O/c34-29-13-9-26(10-14-29)33(27-11-15-30(35)16-12-27)38-19-18-36-22-31-21-32(23-36)37(31)17-3-4-24-7-8-25-5-1-2-6-28(25)20-24/h1-16,20,31-33H,17-19,21-23H2/b4-3+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	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	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50094751 (3-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-8-(1H-...) Show SMILES Fc1ccc(cc1)C(OCCN1CC2CCC(C1)N2Cc1cc2ccccc2[nH]1)c1ccc(F)cc1 Show InChI InChI=1S/C30H31F2N3O/c31-24-9-5-21(6-10-24)30(22-7-11-25(32)12-8-22)36-16-15-34-19-27-13-14-28(20-34)35(27)18-26-17-23-3-1-2-4-29(23)33-26/h1-12,17,27-28,30,33H,13-16,18-20H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Sassari Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome				Bioorg Med Chem 15: 3748-55 (2007) Article DOI: 10.1016/j.bmc.2007.03.035 BindingDB Entry DOI: 10.7270/Q2M61M3F
					More data for this Ligand-Target Pair