Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50043695   

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))	BDBM50083351 ((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...) Show SMILES CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					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	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50083351 ((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...) Show SMILES CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from Wistar rat cerebral cortex glutamate NMDA receptor GluN2B subunit after 120 mins by scintillation counting analys...				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50276976 (2-(4-benzylpiperidin-1-yl)-1-(5-hydroxy-1Hindol-3-...) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C22H24N2O2/c25-18-6-7-21-19(13-18)20(14-23-21)22(26)15-24-10-8-17(9-11-24)12-16-4-2-1-3-5-16/h1-7,13-14,17,23,25H,8-12,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from Wistar rat cerebral cortex glutamate NMDA receptor GluN2B subunit after 120 mins by scintillation counting analys...				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444775 (CHEMBL3099037) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccc(Br)cc3)c2c1 Show InChI InChI=1S/C22H23BrN2O3/c1-28-17-6-7-20-18(12-17)19(13-24-20)21(26)14-25-10-8-22(27,9-11-25)15-2-4-16(23)5-3-15/h2-7,12-13,24,27H,8-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444776 (CHEMBL3099036) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccc(Cl)cc3)c2c1 Show InChI InChI=1S/C22H23ClN2O3/c1-28-17-6-7-20-18(12-17)19(13-24-20)21(26)14-25-10-8-22(27,9-11-25)15-2-4-16(23)5-3-15/h2-7,12-13,24,27H,8-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444778 (CHEMBL3099035) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccccc3)c2c1 Show InChI InChI=1S/C22H24N2O3/c1-27-17-7-8-20-18(13-17)19(14-23-20)21(25)15-24-11-9-22(26,10-12-24)16-5-3-2-4-6-16/h2-8,13-14,23,26H,9-12,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444771 (CHEMBL3099053) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccc(Br)cc3)c2c1 Show InChI InChI=1S/C21H21BrN2O3/c22-15-3-1-14(2-4-15)21(27)7-9-24(10-8-21)13-20(26)18-12-23-19-6-5-16(25)11-17(18)19/h1-6,11-12,23,25,27H,7-10,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444772 (CHEMBL3099052) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccc(Cl)cc3)c2c1 Show InChI InChI=1S/C21H21ClN2O3/c22-15-3-1-14(2-4-15)21(27)7-9-24(10-8-21)13-20(26)18-12-23-19-6-5-16(25)11-17(18)19/h1-6,11-12,23,25,27H,7-10,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	557	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50444777 (CHEMBL456206) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C23H26N2O2/c1-27-19-7-8-22-20(14-19)21(15-24-22)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,24H,9-13,16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from Wistar rat cerebral cortex glutamate NMDA receptor GluN2B subunit after 120 mins by scintillation counting analys...				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444779 (CHEMBL3099034) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(CC3)c3ccccc3)c2c1 Show InChI InChI=1S/C22H24N2O2/c1-26-18-7-8-21-19(13-18)20(14-23-21)22(25)15-24-11-9-17(10-12-24)16-5-3-2-4-6-16/h2-8,13-14,17,23H,9-12,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.91E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444774 (CHEMBL3099050) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(CC3)c3ccccc3)c2c1 Show InChI InChI=1S/C21H22N2O2/c24-17-6-7-20-18(12-17)19(13-22-20)21(25)14-23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12-13,16,22,24H,8-11,14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444773 (CHEMBL3099051) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(O)(CC3)c3ccccc3)c2c1 Show InChI InChI=1S/C21H22N2O3/c24-16-6-7-19-17(12-16)18(13-22-19)20(25)14-23-10-8-21(26,9-11-23)15-4-2-1-3-5-15/h1-7,12-13,22,24,26H,8-11,14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50276976 (2-(4-benzylpiperidin-1-yl)-1-(5-hydroxy-1Hindol-3-...) Show SMILES Oc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C22H24N2O2/c25-18-6-7-21-19(13-18)20(14-23-21)22(26)15-24-10-8-17(9-11-24)12-16-4-2-1-3-5-16/h1-7,13-14,17,23,25H,8-12,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50444777 (CHEMBL456206) Show SMILES COc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C23H26N2O2/c1-27-19-7-8-22-20(14-19)21(15-24-22)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,24H,9-13,16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Messina Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis				Bioorg Med Chem 22: 393-7 (2013) Article DOI: 10.1016/j.bmc.2013.11.014 BindingDB Entry DOI: 10.7270/Q2M32X79
					More data for this Ligand-Target Pair