Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50000266   

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))	BDBM50003753 (6,7-Dichloro-2-(2-pyrrolidin-1-yl-ethyl)-1,2,3,4-t...) Show SMILES Clc1cc2CCN(CCN3CCCC3)Cc2cc1Cl Show InChI InChI=1S/C15H20Cl2N2/c16-14-9-12-3-6-19(11-13(12)10-15(14)17)8-7-18-4-1-2-5-18/h9-10H,1-8,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003748 (CHEMBL342223 | [2-(3,4-Dichloro-phenyl)-ethyl]-(1-...) Show SMILES CCN1CCCC1CN(C)CCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H24Cl2N2/c1-3-20-9-4-5-14(20)12-19(2)10-8-13-6-7-15(17)16(18)11-13/h6-7,11,14H,3-5,8-10,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003754 ((-)-1-[2-(3,4-Dichloro-phenyl)-ethyl]-2-pyrrolidin...) Show SMILES Clc1ccc(CCN2CCC[C@H]2CN2CCCC2)cc1Cl Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-21-10-3-4-15(21)13-20-8-1-2-9-20/h5-6,12,15H,1-4,7-11,13H2/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					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	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003750 (CHEMBL137348 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)C1CCCN(C)C1 Show InChI InChI=1S/C15H22Cl2N2/c1-18-8-3-4-13(11-18)19(2)9-7-12-5-6-14(16)15(17)10-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003752 (1-[2-(3,4-Dichloro-phenyl)-ethyl]-3-pyrrolidin-1-y...) Show SMILES Clc1ccc(CCN2CCCCC(C2)N2CCCC2)cc1Cl Show InChI InChI=1S/C18H26Cl2N2/c19-17-7-6-15(13-18(17)20)8-12-21-9-2-1-5-16(14-21)22-10-3-4-11-22/h6-7,13,16H,1-5,8-12,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					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 PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003745 (1-[2-(3,4-Dichloro-phenyl)-ethyl]-3-pyrrolidin-1-y...) Show SMILES Clc1ccc(CCN2CCCC(C2)N2CCCC2)cc1Cl Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-20-8-3-4-15(13-20)21-9-1-2-10-21/h5-6,12,15H,1-4,7-11,13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003744 (CHEMBL342942 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)CC1CCCCN1C Show InChI InChI=1S/C16H24Cl2N2/c1-19(12-14-5-3-4-9-20(14)2)10-8-13-6-7-15(17)16(18)11-13/h6-7,11,14H,3-5,8-10,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					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 PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003756 ((+)-1-[2-(3,4-Dichloro-phenyl)-ethyl]-2-pyrrolidin...) Show SMILES Clc1ccc(CCN2CCC[C@@H]2CN2CCCC2)cc1Cl Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-21-10-3-4-15(21)13-20-8-1-2-9-20/h5-6,12,15H,1-4,7-11,13H2/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003743 ((-)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003746 (CHEMBL138123 | [2-(3,4-Dichloro-phenyl)-ethyl]-(1-...) Show SMILES CCN1CCCC1CNCCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C15H22Cl2N2/c1-2-19-9-3-4-13(19)11-18-8-7-12-5-6-14(16)15(17)10-12/h5-6,10,13,18H,2-4,7-9,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003747 ((+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM81982 (CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...) Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11| Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003749 ((2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50003755 ((2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	455	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates				J Med Chem 35: 4334-43 (1992) BindingDB Entry DOI: 10.7270/Q2PN94MH
					More data for this Ligand-Target Pair