Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50005397   

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
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM24183 (4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...) Show SMILES NCCCC(O)=O Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491709 (CHEMBL2387671) Show SMILES OC(=O)C1CCCN(CCO\C=C/c2ccc(F)cc2Cc2ccccc2F)C1 Show InChI InChI=1S/C23H25F2NO3/c24-21-8-7-17(20(15-21)14-18-4-1-2-6-22(18)25)9-12-29-13-11-26-10-3-5-19(16-26)23(27)28/h1-2,4,6-9,12,15,19H,3,5,10-11,13-14,16H2,(H,27,28)/b12-9-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50003624 ((RS)-nipecotic acid | CHEMBL277498 | Nipecotic | P...) Show SMILES OC(=O)C1CCCNC1 Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491713 (CHEMBL2387675) Show SMILES OC(=O)C1CCCN(CCO\C=C/c2cc(F)ccc2Cc2cccc(F)c2)C1 Show InChI InChI=1S/C23H25F2NO3/c24-21-5-1-3-17(14-21)13-18-6-7-22(25)15-19(18)8-11-29-12-10-26-9-2-4-20(16-26)23(27)28/h1,3,5-8,11,14-15,20H,2,4,9-10,12-13,16H2,(H,27,28)/b11-8-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491707 (CHEMBL2387677) Show SMILES OC(=O)C1CCCN(CCO\C=C/c2cc(F)ccc2Cc2ccccc2F)C1 Show InChI InChI=1S/C23H25F2NO3/c24-21-8-7-17(14-19-4-1-2-6-22(19)25)18(15-21)9-12-29-13-11-26-10-3-5-20(16-26)23(27)28/h1-2,4,6-9,12,15,20H,3,5,10-11,13-14,16H2,(H,27,28)/b12-9-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491710 (CHEMBL2387669) Show SMILES OC(=O)C1CCCN(CCO\C=C/c2ccc(F)cc2Cc2ccc(F)cc2)C1 Show InChI InChI=1S/C23H25F2NO3/c24-21-6-3-17(4-7-21)14-20-15-22(25)8-5-18(20)9-12-29-13-11-26-10-1-2-19(16-26)23(27)28/h3-9,12,15,19H,1-2,10-11,13-14,16H2,(H,27,28)/b12-9-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491716 (CHEMBL2387666) Show SMILES OC(=O)C1CCCN(CCO\C=C\c2ccccc2Cc2ccccc2)C1 Show InChI InChI=1S/C23H27NO3/c25-23(26)22-11-6-13-24(18-22)14-16-27-15-12-20-9-4-5-10-21(20)17-19-7-2-1-3-8-19/h1-5,7-10,12,15,22H,6,11,13-14,16-18H2,(H,25,26)/b15-12+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491706 (CHEMBL2387673) Show SMILES OC(=O)C1CCCN(CCO\C=C/c2cc(F)ccc2Cc2ccc(F)cc2)C1 Show InChI InChI=1S/C23H25F2NO3/c24-21-6-3-17(4-7-21)14-18-5-8-22(25)15-19(18)9-12-29-13-11-26-10-1-2-20(16-26)23(27)28/h3-9,12,15,20H,1-2,10-11,13-14,16H2,(H,27,28)/b12-9-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50020891 ((R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carbo...) Show SMILES [#8]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](/c2ccccc2)-c2ccccc2)-[#6]-1 Show InChI InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.95E+5	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491704 (CHEMBL2387662) Show SMILES OC(=O)C1CCCN(CCO\C=C\c2cc(F)ccc2C(=O)c2cccc(F)c2)C1 Show InChI InChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.39E+5	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Mus musculus)	BDBM50491711 (CHEMBL2387658) Show SMILES OC(=O)C1CCCN(CCO\C=C\c2ccc(F)cc2C(=O)c2ccccc2F)C1 Show InChI InChI=1S/C23H23F2NO4/c24-18-8-7-16(20(14-18)22(27)19-5-1-2-6-21(19)25)9-12-30-13-11-26-10-3-4-17(15-26)23(28)29/h1-2,5-9,12,14,17H,3-4,10-11,13,15H2,(H,28,29)/b12-9+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.72E+5	n/a	n/a	n/a	n/a	n/a	n/a
Ludwig-Maximilians-University Munich Curated by ChEMBL					Assay Description Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis				Bioorg Med Chem 21: 3363-78 (2013) Article DOI: 10.1016/j.bmc.2013.02.056 BindingDB Entry DOI: 10.7270/Q23N269C
					More data for this Ligand-Target Pair