Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50034083   

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))	BDBM50356629 (CHEMBL1914696) Show SMILES CN1C2CCC1[C@@H](CNc1cccc(Br)n1)[C@H](C2)c1ccc(Cl)cc1 |r,TLB:0:1:16.6.17:3.4| Show InChI InChI=1S/C20H23BrClN3/c1-25-15-9-10-18(25)17(12-23-20-4-2-3-19(21)24-20)16(11-15)13-5-7-14(22)8-6-13/h2-8,15-18H,9-12H2,1H3,(H,23,24)/t15?,16-,17+,18?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356627 (CHEMBL1914698) Show SMILES CN1C2CCC1[C@@H](CNc1ccnc(Br)c1)[C@H](C2)c1ccc(Cl)cc1 |r,TLB:0:1:16.6.17:3.4| Show InChI InChI=1S/C20H23BrClN3/c1-25-16-6-7-19(25)18(12-24-15-8-9-23-20(21)10-15)17(11-16)13-2-4-14(22)5-3-13/h2-5,8-10,16-19H,6-7,11-12H2,1H3,(H,23,24)/t16?,17-,18+,19?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356628 (CHEMBL1914697) Show SMILES CN1C2CCC1[C@@H](CNc1ccc(Br)nc1)[C@H](C2)c1ccc(Cl)cc1 |r,TLB:0:1:16.6.17:3.4| Show InChI InChI=1S/C20H23BrClN3/c1-25-16-7-8-19(25)18(12-23-15-6-9-20(21)24-11-15)17(10-16)13-2-4-14(22)5-3-13/h2-6,9,11,16-19,23H,7-8,10,12H2,1H3/t16?,17-,18+,19?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356626 (CHEMBL1914699) Show SMILES CN1C2CCC1[C@@H](CNc1cccc(F)n1)[C@H](C2)c1ccc(Cl)cc1 |r,TLB:0:1:16.6.17:3.4| Show InChI InChI=1S/C20H23ClFN3/c1-25-15-9-10-18(25)17(12-23-20-4-2-3-19(22)24-20)16(11-15)13-5-7-14(21)8-6-13/h2-8,15-18H,9-12H2,1H3,(H,23,24)/t15?,16-,17+,18?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50451132 (CHEMBL2079586 | WIN-35428) Show SMILES [H][C@@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)OC)N2C |r,TLB:9:7:20:3.2,21:20:6.7.8:3.2,THB:16:6:20:3.2| Show InChI InChI=1S/C16H20FNO2/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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	181	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356633 (CHEMBL1914692) Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)n1 |r,TLB:0:1:7.6.8:3.4| Show InChI InChI=1S/C20H21BrClN3O/c1-25-14-9-10-16(25)19(15(11-14)12-5-7-13(22)8-6-12)20(26)24-18-4-2-3-17(21)23-18/h2-8,14-16,19H,9-11H2,1H3,(H,23,24,26)/t14?,15-,16?,19+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356631 (CHEMBL1914694) Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)Nc1ccnc(Br)c1 |r,TLB:0:1:7.6.8:3.4| Show InChI InChI=1S/C20H21BrClN3O/c1-25-15-6-7-17(25)19(16(11-15)12-2-4-13(22)5-3-12)20(26)24-14-8-9-23-18(21)10-14/h2-5,8-10,15-17,19H,6-7,11H2,1H3,(H,23,24,26)/t15?,16-,17?,19+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356632 (CHEMBL1914693) Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)nc1 |r,TLB:0:1:7.6.8:3.4| Show InChI InChI=1S/C20H21BrClN3O/c1-25-15-7-8-17(25)19(16(10-15)12-2-4-13(22)5-3-12)20(26)24-14-6-9-18(21)23-11-14/h2-6,9,11,15-17,19H,7-8,10H2,1H3,(H,24,26)/t15?,16-,17?,19+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50356630 (CHEMBL1914695) Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)Nc1cccc(F)n1 |r,TLB:0:1:7.6.8:3.4| Show InChI InChI=1S/C20H21ClFN3O/c1-25-14-9-10-16(25)19(15(11-14)12-5-7-13(21)8-6-12)20(26)24-18-4-2-3-17(22)23-18/h2-8,14-16,19H,9-11H2,1H3,(H,23,24,26)/t14?,15-,16?,19+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.91E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay				Bioorg Med Chem Lett 21: 2962-5 (2011) Article DOI: 10.1016/j.bmcl.2011.03.051 BindingDB Entry DOI: 10.7270/Q2WM1DT0
					More data for this Ligand-Target Pair