Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50039797   

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
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384302 (CHEMBL2030663) Show SMILES CC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)CCc1ccc(F)cc1 Show InChI InChI=1S/C22H23F2NO2/c1-16(26)25-14-2-13-22(25,15-18-5-10-20(24)11-6-18)21(27)12-7-17-3-8-19(23)9-4-17/h3-6,8-11H,2,7,12-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384300 (CHEMBL2030661) Show SMILES CC(=O)N1c2ccccc2CC1(Cc1ccccc1)C(=O)OCc1ccccc1 Show InChI InChI=1S/C25H23NO3/c1-19(27)26-23-15-9-8-14-22(23)17-25(26,16-20-10-4-2-5-11-20)24(28)29-18-21-12-6-3-7-13-21/h2-15H,16-18H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384298 (CHEMBL2030659) Show SMILES CC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384301 (CHEMBL2030662) Show SMILES CC(=O)N1CCCC1(Cc1ccccc1)C(=O)CCc1ccccc1 Show InChI InChI=1S/C22H25NO2/c1-18(24)23-16-8-15-22(23,17-20-11-6-3-7-12-20)21(25)14-13-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384307 (CHEMBL2030669) Show SMILES Brc1ccc2oc(=O)c(cc2c1)C(=O)N1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H19BrN2O3/c22-17-6-7-19-16(12-17)13-18(21(26)27-19)20(25)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50315350 ((+)-benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxyl...) Show SMILES CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1 Show InChI InChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384305 (CHEMBL2030667) Show SMILES O=C(OCc1ccccc1)C1(Cc2ccccc2)CCC2CCCC(=O)N12 Show InChI InChI=1S/C23H25NO3/c25-21-13-7-12-20-14-15-23(24(20)21,16-18-8-3-1-4-9-18)22(26)27-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384304 (CHEMBL2030665) Show SMILES CC(=O)N1CCCC1(Cc1ccccc1)C1=N[C@@H](CO1)c1ccccc1 |r,t:17| Show InChI InChI=1S/C22H24N2O2/c1-17(25)24-14-8-13-22(24,15-18-9-4-2-5-10-18)21-23-20(16-26-21)19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-16H2,1H3/t20-,22?/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384306 (CHEMBL2030668) Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O Show InChI InChI=1S/C21H20N2O3/c24-20(18-14-17-8-4-5-9-19(17)26-21(18)25)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384308 (CHEMBL2030666) Show SMILES CC(=O)N1CCCC1(Cc1ccccc1)c1nc(co1)-c1ccccc1 Show InChI InChI=1S/C22H22N2O2/c1-17(25)24-14-8-13-22(24,15-18-9-4-2-5-10-18)21-23-20(16-26-21)19-11-6-3-7-12-19/h2-7,9-12,16H,8,13-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384303 (CHEMBL2030664) Show SMILES CC(=O)N1CCCC1(COCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C21H25NO2/c1-18(23)22-14-8-13-21(22,15-19-9-4-2-5-10-19)17-24-16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair
Solute carrier family 12 member 5 (Rattus norvegicus)	BDBM50384299 (CHEMBL2030660) Show SMILES CC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis				Bioorg Med Chem Lett 22: 3978-82 (2012) Article DOI: 10.1016/j.bmcl.2012.04.097 BindingDB Entry DOI: 10.7270/Q27P90FX
					More data for this Ligand-Target Pair