Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 621   

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 channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM282779 ((S)-6-((2-oxopyrrolidin-3- yl)amino)-2-(spiro[inde...) Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)N1CCC2(CC1)C=Cc1ccccc21 |r,c:25| Show InChI InChI=1S/C22H24N6O2/c23-19(29)17-13-18(25-16-6-10-24-20(16)30)27-21(26-17)28-11-8-22(9-12-28)7-5-14-3-1-2-4-15(14)22/h1-5,7,13,16H,6,8-12H2,(H2,23,29)(H,24,30)(H,25,26,27)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.3	n/a
Purdue Pharma L.P. US Patent					Assay Description The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...				US Patent US9884865 (2018) BindingDB Entry DOI: 10.7270/Q24F1SR3
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM282780 ((S)-2-(3-oxo-3H-spiro [isobenzofuran-1,4'-piperidi...) Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)N1CCC2(CC1)OC(=O)c1ccccc21 |r| Show InChI InChI=1S/C21H22N6O4/c22-17(28)15-11-16(24-14-5-8-23-18(14)29)26-20(25-15)27-9-6-21(7-10-27)13-4-2-1-3-12(13)19(30)31-21/h1-4,11,14H,5-10H2,(H2,22,28)(H,23,29)(H,24,25,26)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.86E+3	n/a	n/a	n/a	n/a	7.3	n/a
Purdue Pharma L.P. US Patent					Assay Description The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...				US Patent US9884865 (2018) BindingDB Entry DOI: 10.7270/Q24F1SR3
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM282776 ((S)-6-((2-oxopyrrolidin-3-yl)amino)- 2-(3H-spiro[i...) Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)N1CCC2(CC1)OCc1ccccc21 |r| Show InChI InChI=1S/C21H24N6O3/c22-18(28)16-11-17(24-15-5-8-23-19(15)29)26-20(25-16)27-9-6-21(7-10-27)14-4-2-1-3-13(14)12-30-21/h1-4,11,15H,5-10,12H2,(H2,22,28)(H,23,29)(H,24,25,26)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.92E+3	n/a	n/a	n/a	n/a	7.3	n/a
Purdue Pharma L.P. US Patent					Assay Description The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...				US Patent US9884865 (2018) BindingDB Entry DOI: 10.7270/Q24F1SR3
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM282781 ((S)-2-(4-oxo-1-phenyl-1,3,8- triazaspiro[4.5]decan...) Show SMILES NC(=O)c1cc(N[C@H]2CCNC2=O)nc(n1)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |r| Show InChI InChI=1S/C22H26N8O3/c23-18(31)16-12-17(26-15-6-9-24-19(15)32)28-21(27-16)29-10-7-22(8-11-29)20(33)25-13-30(22)14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2,(H2,23,31)(H,24,32)(H,25,33)(H,26,27,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	7.3	n/a
Purdue Pharma L.P. US Patent					Assay Description The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...				US Patent US9884865 (2018) BindingDB Entry DOI: 10.7270/Q24F1SR3
					More data for this Ligand-Target Pair