Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50045313   

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))	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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM7462 (3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...) Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241242 (2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen...) Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241367 (2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5...) Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15+,17+,18-,21+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241242 (2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen...) Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM7462 (3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...) Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241367 (2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5...) Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15+,17+,18-,21+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.55E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50217942 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...) Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50217942 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...) Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50056315 (CHEBI:17558 | Quercitrin) Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.09E+5	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50056315 (CHEBI:17558 | Quercitrin) Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.21E+5	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241354 (2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-tr...) Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15-,17+,18-,21+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/USSR/90/1977 H1N1))	BDBM50241354 (2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-tr...) Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15-,17+,18-,21+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.77E+5	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universitaet Berlin Curated by ChEMBL					Assay Description Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...				Bioorg Med Chem Lett 24: 4312-7 (2014) Article DOI: 10.1016/j.bmcl.2014.07.010 BindingDB Entry DOI: 10.7270/Q2BC4164
					More data for this Ligand-Target Pair