Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50039675   

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
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382166 (CHEMBL2023825) Show SMILES C1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:18:25:28.27.32:30,THB:26:27:30:34.25.33,26:25:28.27.32:30,33:25:28:32.31.30,33:31:28:34.26.25,18:25:28:32.31.30| Show InChI InChI=1S/C33H44N2/c1-3-7-28(8-4-1)32(33-22-25-19-26(23-33)21-27(20-25)24-33)29-11-13-31(14-12-29)35-17-15-34(16-18-35)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,25-27,30,32H,2,5-6,9-10,15-24H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382169 (CHEMBL2023824) Show SMILES CCN1CCN(CC1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:14:21:24.23.28:26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21,14:21:24:28.27.26| Show InChI InChI=1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382165 (CHEMBL2023823) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:13:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,13:20:23:27.26.25| Show InChI InChI=1S/C28H36N2/c1-29-11-13-30(14-12-29)26-9-7-25(8-10-26)27(24-5-3-2-4-6-24)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-10,21-23,27H,11-20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382168 (CHEMBL2023827) Show SMILES C1CN(CCN1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:12:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,12:19:22:26.25.24| Show InChI InChI=1S/C27H34N2/c1-2-4-23(5-3-1)26(27-17-20-14-21(18-27)16-22(15-20)19-27)24-6-8-25(9-7-24)29-12-10-28-11-13-29/h1-9,20-22,26,28H,10-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.4	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382167 (CHEMBL2023826) Show SMILES C(N1CCN(CC1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccccc1 |TLB:13:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,13:20:23:27.26.25| Show InChI InChI=1S/C34H40N2/c1-3-7-26(8-4-1)25-35-15-17-36(18-16-35)32-13-11-31(12-14-32)33(30-9-5-2-6-10-30)34-22-27-19-28(23-34)21-29(20-27)24-34/h1-14,27-29,33H,15-25H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63.3	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50382164 (CHEMBL2023828) Show SMILES C1CN(CCO1)c1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:12:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,12:19:22:26.25.24| Show InChI InChI=1S/C27H33NO/c1-2-4-23(5-3-1)26(27-17-20-14-21(18-27)16-22(15-20)19-27)24-6-8-25(9-7-24)28-10-12-29-13-11-28/h1-9,20-22,26H,10-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>100	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy				Bioorg Med Chem 20: 3323-31 (2012) Article DOI: 10.1016/j.bmc.2012.03.038 BindingDB Entry DOI: 10.7270/Q20V8DT0
					More data for this Ligand-Target Pair