Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50007597   

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))	BDBM50065136 (CHEMBL81455 | N-(2-Azepan-1-yl-ethyl)-4-iodo-N-met...) Show SMILES CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1 Show InChI InChI=1S/C15H23IN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065134 (CHEMBL309983 | N-(2-Azepan-1-yl-ethyl)-4-bromo-N-m...) Show SMILES CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C15H23BrN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065140 (4-Iodo-N-(2-piperidin-1-yl-ethyl)-benzenesulfonami...) Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCCC1 Show InChI InChI=1S/C13H19IN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16/h4-7,15H,1-3,8-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065144 (CHEMBL79660 | N-(2-Azepan-1-yl-ethyl)-4-bromo-benz...) Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCCCC1 Show InChI InChI=1S/C14H21BrN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50000069 (CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...) Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065142 (CHEMBL439765 | N-(2-Azepan-1-yl-ethyl)-4-iodo-benz...) Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCCCC1 Show InChI InChI=1S/C14H21IN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065135 (4-Iodo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonam...) Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCC1 Show InChI InChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065141 (4-Bromo-N-(2-piperidin-1-yl-ethyl)-benzenesulfonam...) Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCCC1 Show InChI InChI=1S/C13H19BrN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16/h4-7,15H,1-3,8-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065143 (CHEMBL83448 | N-(2-Azepan-1-yl-ethyl)-3-iodo-4-met...) Show SMILES COc1ccc(cc1I)S(=O)(=O)N(C)CCN1CCCCCC1 Show InChI InChI=1S/C16H25IN2O3S/c1-18(11-12-19-9-5-3-4-6-10-19)23(20,21)14-7-8-16(22-2)15(17)13-14/h7-8,13H,3-6,9-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Compound was evaluated for its invitro competition binding studies using sigma-ligand (0.05-10000 nM) - [3H]-(+)-pentazocine (sigma1 receptor) in gui...				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065135 (4-Iodo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonam...) Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCC1 Show InChI InChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065138 (CHEMBL81451 | N-(2-Diethylamino-ethyl)-4-iodo-benz...) Show SMILES CCN(CC)CCNS(=O)(=O)c1ccc(I)cc1 Show InChI InChI=1S/C12H19IN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065133 (4-Bromo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfona...) Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCC1 Show InChI InChI=1S/C12H17BrN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	6.65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065139 (4-Bromo-N-(2-diethylamino-ethyl)-benzenesulfonamid...) Show SMILES CCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C12H19BrN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50010774 (CHEMBL539782 | CHEMBL83430 | N,N'-Dibenzyl-guanidi...) Show SMILES N=C(NCc1ccccc1)NCc1ccccc1 Show InChI InChI=1S/C15H17N3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,16,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50065145 (3-Iodo-4-methoxy-N-(2-piperidin-1-yl-ethyl)-benzen...) Show SMILES COc1ccc(cc1I)S(=O)(=O)NCCN1CCCCC1 Show InChI InChI=1S/C14H21IN2O3S/c1-20-14-6-5-12(11-13(14)15)21(18,19)16-7-10-17-8-3-2-4-9-17/h5-6,11,16H,2-4,7-10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50035131 ((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...) Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Compound was evaluated for its inhibition constant from the competition binding assays for sigma-1 receptor in guinea pig membranes.				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50035131 ((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...) Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The George Washington University Medical Center Curated by ChEMBL					Assay Description Compound was evaluated for its inhibition constant from the competition binding assays for sigma-1 receptor in guinea pig membranes.				J Med Chem 41: 2445-50 (1998) Article DOI: 10.1021/jm9800447 BindingDB Entry DOI: 10.7270/Q27P8XHM
					More data for this Ligand-Target Pair				3D Structure (crystal)