Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50010463   

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))	BDBM50095137 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCCCCCNC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C31H42Cl2N4O2/c1-36-18-14-26(22-6-10-24(32)11-7-22)28(20-36)30(38)34-16-4-3-5-17-35-31(39)29-21-37(2)19-15-27(29)23-8-12-25(33)13-9-23/h6-13,26-29H,3-5,14-21H2,1-2H3,(H,34,38)(H,35,39)/t26-,27-,28+,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.96E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095135 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)CCc2ccccc2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C30H34ClN3O2/c1-34-18-17-27(25-12-14-26(31)15-13-25)28(21-34)30(36)33-20-24-9-7-23(8-10-24)19-32-29(35)16-11-22-5-3-2-4-6-22/h2-10,12-15,27-28H,11,16-21H2,1H3,(H,32,35)(H,33,36)/t27-,28+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095138 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)\C=C\c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C30H31Cl2N3O2/c1-35-17-16-27(24-9-13-26(32)14-10-24)28(20-35)30(37)34-19-23-4-2-22(3-5-23)18-33-29(36)15-8-21-6-11-25(31)12-7-21/h2-15,27-28H,16-20H2,1H3,(H,33,36)(H,34,37)/b15-8+/t27-,28+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095128 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C34H40Cl2N4O2/c1-39-17-15-29(25-7-11-27(35)12-8-25)31(21-39)33(41)37-19-23-3-5-24(6-4-23)20-38-34(42)32-22-40(2)18-16-30(32)26-9-13-28(36)14-10-26/h3-14,29-32H,15-22H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	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	>2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095134 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H29Cl2N3O2/c1-33-15-14-25(21-6-10-23(29)11-7-21)26(18-33)28(35)32-17-20-4-2-19(3-5-20)16-31-27(34)22-8-12-24(30)13-9-22/h2-13,25-26H,14-18H2,1H3,(H,31,34)(H,32,35)/t25-,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.71E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095131 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H29Cl2N3O2/c1-33-14-13-25(21-9-11-23(29)12-10-21)26(18-33)28(35)32-17-20-7-5-19(6-8-20)16-31-27(34)22-3-2-4-24(30)15-22/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,31,34)(H,32,35)/t25-,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095132 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2ccc(cc2)C(F)(F)F)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C29H29ClF3N3O2/c1-36-15-14-25(21-8-12-24(30)13-9-21)26(18-36)28(38)35-17-20-4-2-19(3-5-20)16-34-27(37)22-6-10-23(11-7-22)29(31,32)33/h2-13,25-26H,14-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095136 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2cccc(c2)C(F)(F)F)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C29H29ClF3N3O2/c1-36-14-13-25(21-9-11-24(30)12-10-21)26(18-36)28(38)35-17-20-7-5-19(6-8-20)16-34-27(37)22-3-2-4-23(15-22)29(31,32)33/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50095130 ((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...) Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2ccc(C)cc2)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C29H32ClN3O2/c1-20-3-9-24(10-4-20)28(34)31-17-21-5-7-22(8-6-21)18-32-29(35)27-19-33(2)16-15-26(27)23-11-13-25(30)14-12-23/h3-14,26-27H,15-19H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)				Bioorg Med Chem Lett 10: 2741-3 (2000) BindingDB Entry DOI: 10.7270/Q2KK9B1R
					More data for this Ligand-Target Pair