Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50034847   

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 (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4940 ((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4933 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4929 ((2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-acetami...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCC |r,c:3| Show InChI InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4928 ((2R,3R,4S)-4-amino-3-acetamido-2-[methyl(propyl)ca...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(C)CCC |r,c:3| Show InChI InChI=1S/C13H21N3O5/c1-4-5-16(3)12(18)11-10(15-7(2)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50063303 ((2R,3R,4S)-3-acetamido-4-amino-2-((1R,2R)-1,2,3-tr...) Show SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM50063303 ((2R,3R,4S)-3-acetamido-4-amino-2-((1R,2R)-1,2,3-tr...) Show SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4931 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(propyl...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7]-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4940 ((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4929 ((2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-acetami...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCC |r,c:3| Show InChI InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4931 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(propyl...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7]-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4933 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4926 ((2R,3R,4S)-4-amino-3-acetamido-2-(propylcarbamoyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)NCCC |r,c:3| Show InChI InChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4928 ((2R,3R,4S)-4-amino-3-acetamido-2-[methyl(propyl)ca...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(C)CCC |r,c:3| Show InChI InChI=1S/C13H21N3O5/c1-4-5-16(3)12(18)11-10(15-7(2)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus (B/Lee/40))	BDBM4926 ((2R,3R,4S)-4-amino-3-acetamido-2-(propylcarbamoyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)NCCC |r,c:3| Show InChI InChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs				Bioorg Med Chem Lett 6: 1805-1808 (1996) Article DOI: 10.1016/0960-894X(96)00318-6 BindingDB Entry DOI: 10.7270/Q2T1544R
					More data for this Ligand-Target Pair