Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50044778   

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
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50067040 (((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...) Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4| Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50067040 (((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...) Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4| Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM5025 (Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...) Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8| Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030257 (CHEBI:67862 | COPTISINE) Show SMILES C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1 Show InChI InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030257 (CHEBI:67862 | COPTISINE) Show SMILES C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1 Show InChI InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.64E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50292332 (2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...) Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.98E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50292332 (2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...) Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.85E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50226670 (CHEMBL251055 | jatrorrhizine) Show SMILES COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O Show InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50226670 (CHEMBL251055 | jatrorrhizine) Show SMILES COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O Show InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030258 (CHEMBL3343658) Show SMILES COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4c(C)c-23)cc1O Show InChI InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030260 (CHEMBL3343657) Show SMILES COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4c(C)c3-c2cc1OC Show InChI InChI=1S/C22H24NO4/c1-13-16-10-20(26-4)19(25-3)9-15(16)12-23-7-6-14-8-18(24-2)21(27-5)11-17(14)22(13)23/h8-12H,6-7H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM5025 (Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...) Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8| Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030258 (CHEMBL3343658) Show SMILES COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4c(C)c-23)cc1O Show InChI InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030259 (CHEMBL3343659) Show SMILES C1Oc2cc3CC[n+]4cc5cc6OCOc6cc5cc4-c3cc2O1 Show InChI InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as subst...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50030259 (CHEMBL3343659) Show SMILES C1Oc2cc3CC[n+]4cc5cc6OCOc6cc5cc4-c3cc2O1 Show InChI InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluo...				Bioorg Med Chem 22: 6047-52 (2014) Article DOI: 10.1016/j.bmc.2014.09.004 BindingDB Entry DOI: 10.7270/Q269755J
					More data for this Ligand-Target Pair