Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50039182   

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)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50320770 (5-Acetamido-2,6-anhydro-4-[N-(3-piperazinocarbonyl...) Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCNCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C20H34N6O8/c1-11(28)24-16-12(9-14(19(32)33)34-18(16)17(31)13(29)10-27)26(20(21)22)6-2-3-15(30)25-7-4-23-5-8-25/h9,12-13,16-18,23,27,29,31H,2-8,10H2,1H3,(H3,21,22)(H,24,28)(H,32,33)/t12-,13+,16+,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320769 (5-Acetamido-2,6-anhydro-4-{N-[3-(4-methylpiperazin...) Show SMILES CN1CCN(CC1)C(=O)CCCN([C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O)C(N)=N |r,c:15| Show InChI InChI=1S/C21H36N6O8/c1-12(29)24-17-13(10-15(20(33)34)35-19(17)18(32)14(30)11-28)27(21(22)23)5-3-4-16(31)26-8-6-25(2)7-9-26/h10,13-14,17-19,28,30,32H,3-9,11H2,1-2H3,(H3,22,23)(H,24,29)(H,33,34)/t13-,14+,17+,18+,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320771 (5-Acetamido-2,6-anhydro-4-[N-(3-carboxypropyl)guan...) Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(O)=O)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C16H26N4O9/c1-7(22)19-12-8(20(16(17)18)4-2-3-11(24)25)5-10(15(27)28)29-14(12)13(26)9(23)6-21/h5,8-9,12-14,21,23,26H,2-4,6H2,1H3,(H3,17,18)(H,19,22)(H,24,25)(H,27,28)/t8-,9+,12+,13+,14+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320767 (5-Acetamido-2,6-anhydro-4-{N-[3-(peperidinocarbony...) Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCCCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C21H35N5O8/c1-12(28)24-17-13(10-15(20(32)33)34-19(17)18(31)14(29)11-27)26(21(22)23)9-5-6-16(30)25-7-3-2-4-8-25/h10,13-14,17-19,27,29,31H,2-9,11H2,1H3,(H3,22,23)(H,24,28)(H,32,33)/t13-,14+,17+,18+,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320768 (5-Acetamido-2,6-anhydro-4-{N-[3-(morpholinocarbony...) Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCOCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C20H33N5O9/c1-11(27)23-16-12(9-14(19(31)32)34-18(16)17(30)13(28)10-26)25(20(21)22)4-2-3-15(29)24-5-7-33-8-6-24/h9,12-13,16-18,26,28,30H,2-8,10H2,1H3,(H3,21,22)(H,23,27)(H,31,32)/t12-,13+,16+,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320764 (5-Acetamido-2,6-anhydro-4-(3-carboxypropyl)amino-3...) Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCC(O)=O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:13| Show InChI InChI=1S/C15H24N2O9/c1-7(19)17-12-8(16-4-2-3-11(21)22)5-10(15(24)25)26-14(12)13(23)9(20)6-18/h5,8-9,12-14,16,18,20,23H,2-4,6H2,1H3,(H,17,19)(H,21,22)(H,24,25)/t8-,9+,12+,13+,14+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320763 (5-Acetamido-2,6-anhydro-4-(4-carboxybutyl)amino-3,...) Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCCC(O)=O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:14| Show InChI InChI=1S/C16H26N2O9/c1-8(20)18-13-9(17-5-3-2-4-12(22)23)6-11(16(25)26)27-15(13)14(24)10(21)7-19/h6,9-10,13-15,17,19,21,24H,2-5,7H2,1H3,(H,18,20)(H,22,23)(H,25,26)/t9-,10+,13+,14+,15+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320766 (5-Acetamido-2,6-anhydro-4-(3-aminopropyl)amino-3,4...) Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:11| Show InChI InChI=1S/C14H25N3O7/c1-7(19)17-11-8(16-4-2-3-15)5-10(14(22)23)24-13(11)12(21)9(20)6-18/h5,8-9,11-13,16,18,20-21H,2-4,6,15H2,1H3,(H,17,19)(H,22,23)/t8-,9+,11+,12+,13+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320765 (5-Acetamido-2,6-anhydro-4-(4-aminobutyl)amino-3,4,...) Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:12| Show InChI InChI=1S/C15H27N3O7/c1-8(20)18-12-9(17-5-3-2-4-16)6-11(15(23)24)25-14(12)13(22)10(21)7-19/h6,9-10,12-14,17,19,21-22H,2-5,7,16H2,1H3,(H,18,20)(H,23,24)/t9-,10+,12+,13+,14+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320776 (5-Acetamido-2,6-anhydro-4-(4,5-dihydroimidazol-2-y...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@H]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1)-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:7| Show InChI InChI=1S/C14H22N4O7/c1-6(20)17-10-7(18-14-15-2-3-16-14)4-9(13(23)24)25-12(10)11(22)8(21)5-19/h4,7-8,10-12,19,21-22H,2-3,5H2,1H3,(H,17,20)(H,23,24)(H2,15,16,18)/t7-,8+,10+,11+,12+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320775 (5-Acetamido-2,6-anhydro-4-[N'-(3-aminopropyl)guani...) Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)NCCCN |r,w:20.21,c:6| Show InChI InChI=1S/C15H27N5O7/c1-7(22)19-11-8(20-15(17)18-4-2-3-16)5-10(14(25)26)27-13(11)12(24)9(23)6-21/h5,8-9,11-13,21,23-24H,2-4,6,16H2,1H3,(H,19,22)(H,25,26)(H3,17,18,20)/t8-,9+,11+,12+,13+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320773 (5-Acetamido-2,6-anhydro-4-[N-(3-aminopropyl)guanid...) Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCN)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C15H27N5O7/c1-7(22)19-11-8(20(15(17)18)4-2-3-16)5-10(14(25)26)27-13(11)12(24)9(23)6-21/h5,8-9,11-13,21,23-24H,2-4,6,16H2,1H3,(H3,17,18)(H,19,22)(H,25,26)/t8-,9+,11+,12+,13+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320772 (5-Acetamido-2,6-anhydro-4-[N-(4-aminobutyl)guanidi...) Show SMILES CC(=O)N[C@H]1C(OC(=C[C@@H]1N(CCCCN)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7| Show InChI InChI=1S/C16H29N5O7/c1-8(23)20-12-9(21(16(18)19)5-3-2-4-17)6-11(15(26)27)28-14(12)13(25)10(24)7-22/h6,9-10,12-14,22,24-25H,2-5,7,17H2,1H3,(H3,18,19)(H,20,23)(H,26,27)/t9-,10+,12+,13+,14?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50320774 (5-Acetamido-2,6-anhydro-4-[N'-(4-aminobutyl)guanid...) Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)NCCCCN |r,w:20.21,c:6| Show InChI InChI=1S/C16H29N5O7/c1-8(23)20-12-9(21-16(18)19-5-3-2-4-17)6-11(15(26)27)28-14(12)13(25)10(24)7-22/h6,9-10,12-14,22,24-25H,2-5,7,17H2,1H3,(H,20,23)(H,26,27)(H3,18,19,21)/t9-,10+,12+,13+,14+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase				Bioorg Med Chem 18: 4074-84 (2010) Article DOI: 10.1016/j.bmc.2010.04.010 BindingDB Entry DOI: 10.7270/Q2WD41KC
					More data for this Ligand-Target Pair