Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 9 entry = 50047981   

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))	BDBM50061885 (3-[Bis-(4-fluoro-phenyl)-methoxy]-8-butyl-8-aza-bi...) Show SMILES CCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:12:10:4:6.7| Show InChI InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50199790 (CHEMBL3916231 | US10913711, Compound 9d | US115550...) Show SMILES CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 Show InChI InChI=1S/C22H28F2N2OS/c1-17(27)16-26-12-10-25(11-13-26)14-15-28-22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50199792 (CHEMBL3126735 | US10913711, Compound 4g | US115550...) Show SMILES Fc1ccc(cc1)C(SCCNCCCc1ccccc1)c1ccc(F)cc1 Show InChI InChI=1S/C24H25F2NS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)28-18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	159	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50199786 (CHEMBL3918282) Show SMILES OC(CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1 Show InChI InChI=1S/C28H32F2N2O2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)35(34)19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	336	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50199789 (CHEMBL3931765) Show SMILES CC(O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 Show InChI InChI=1S/C22H28F2N2O2S/c1-17(27)16-26-12-10-25(11-13-26)14-15-29(28)22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50336892 ((R)-Modafinil | ARMODAFINIL | CHEMBL1201192 | Nuvi...) Show SMILES NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig brain minus cerebellum homogenates incubated for 120 mins by radioligand...				J Med Chem 59: 10676-10691 (2016) Article DOI: 10.1021/acs.jmedchem.6b01373 BindingDB Entry DOI: 10.7270/Q2WQ05RV
					More data for this Ligand-Target Pair