Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50045435   

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 (Cavia porcellus (Guinea pig))	BDBM50062556 (CHEMBL3397622) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)N2CCCc3ccccc23)cc1 Show InChI InChI=1S/C22H25ClN2O/c23-20-9-7-17(8-10-20)16-24-14-11-19(12-15-24)22(26)25-13-3-5-18-4-1-2-6-21(18)25/h1-2,4,6-10,19H,3,5,11-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062557 (CHEMBL3397621) Show SMILES O=C(C1CCN(Cc2ccccc2)CC1)N1CCCc2ccccc12 Show InChI InChI=1S/C22H26N2O/c25-22(24-14-6-10-19-9-4-5-11-21(19)24)20-12-15-23(16-13-20)17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062565 (CHEMBL3397613) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)NC2CCCCC2)cc1 Show InChI InChI=1S/C19H27ClN2O/c20-17-8-6-15(7-9-17)14-22-12-10-16(11-13-22)19(23)21-18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-14H2,(H,21,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062553 (CHEMBL3397625) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)N2CCc3ccccc3C2)cc1 Show InChI InChI=1S/C22H25ClN2O/c23-21-7-5-17(6-8-21)15-24-12-9-19(10-13-24)22(26)25-14-11-18-3-1-2-4-20(18)16-25/h1-8,19H,9-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062554 (CHEMBL3397624) Show SMILES O=C(C1CCN(Cc2ccccc2)CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C22H26N2O/c25-22(24-15-12-19-8-4-5-9-21(19)17-24)20-10-13-23(14-11-20)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50295422 (CHEMBL559979 | N-Benzyl-1-(4-chlorobenzyl)piperidi...) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)NCc2ccccc2)cc1 Show InChI InChI=1S/C20H23ClN2O/c21-19-8-6-17(7-9-19)15-23-12-10-18(11-13-23)20(24)22-14-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062566 (CHEMBL3397615) Show SMILES O=C(NC1CCCCC1)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C19H28N2O/c22-19(20-18-9-5-2-6-10-18)17-11-13-21(14-12-17)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062563 (CHEMBL3397612) Show SMILES CCCCCC(C)NC(=O)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C20H32N2O/c1-3-4-6-9-17(2)21-20(23)19-12-14-22(15-13-19)16-18-10-7-5-8-11-18/h5,7-8,10-11,17,19H,3-4,6,9,12-16H2,1-2H3,(H,21,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062562 (CHEMBL3397616) Show SMILES CCCCCC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 Show InChI InChI=1S/C20H31ClN2O/c1-3-4-5-6-16(2)22-20(24)18-11-13-23(14-12-18)15-17-7-9-19(21)10-8-17/h7-10,16,18H,3-6,11-15H2,1-2H3,(H,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062564 (CHEMBL3397614) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)NC2CCCCC2)c(Cl)c1 Show InChI InChI=1S/C19H26Cl2N2O/c20-16-7-6-15(18(21)12-16)13-23-10-8-14(9-11-23)19(24)22-17-4-2-1-3-5-17/h6-7,12,14,17H,1-5,8-11,13H2,(H,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062552 (CHEMBL3397626) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)N2CCc3ccccc3C2)c(Cl)c1 Show InChI InChI=1S/C22H24Cl2N2O/c23-20-6-5-19(21(24)13-20)14-25-10-7-17(8-11-25)22(27)26-12-9-16-3-1-2-4-18(16)15-26/h1-6,13,17H,7-12,14-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062551 (CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572) Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r| Show InChI InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062561 (CHEMBL3397617) Show SMILES CCCCCC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 Show InChI InChI=1S/C20H30Cl2N2O/c1-3-4-5-6-15(2)23-20(25)16-9-11-24(12-10-16)14-17-7-8-18(21)13-19(17)22/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062555 (CHEMBL3397623) Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)N2CCCc3ccccc23)c(Cl)c1 Show InChI InChI=1S/C22H24Cl2N2O/c23-19-8-7-18(20(24)14-19)15-25-12-9-17(10-13-25)22(27)26-11-3-5-16-4-1-2-6-21(16)26/h1-2,4,6-8,14,17H,3,5,9-13,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062559 (CHEMBL3397619) Show SMILES CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 Show InChI InChI=1S/C16H23ClN2O/c1-12(2)18-16(20)14-7-9-19(10-8-14)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	637	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062560 (CHEMBL3397618) Show SMILES CC(C)NC(=O)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C16H24N2O/c1-13(2)17-16(19)15-8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50062558 (CHEMBL3397620) Show SMILES CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 Show InChI InChI=1S/C16H22Cl2N2O/c1-11(2)19-16(21)12-5-7-20(8-6-12)10-13-3-4-14(17)9-15(13)18/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Trieste Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer				Eur J Med Chem 90: 797-808 (2015) Article DOI: 10.1016/j.ejmech.2014.12.018 BindingDB Entry DOI: 10.7270/Q2K64KQX
					More data for this Ligand-Target Pair