Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 20 entry = 50047665   

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)	BDBM50182249 (CHEMBL3818159) Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13| Show InChI InChI=1S/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,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	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Thammasat University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...				J Med Chem 59: 4563-77 (2016) Article DOI: 10.1021/acs.jmedchem.5b01863 BindingDB Entry DOI: 10.7270/Q2QN68QP
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50182248 (CHEMBL3818654) Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(=O)C1CC1 |r,c:9| Show InChI InChI=1S/C16H25N5O7.C2HF3O2/c1-6(22)20-11-8(21-16(17)18)4-10(15(26)27)28-13(11)12(24)9(23)5-19-14(25)7-2-3-7;3-2(4,5)1(6)7/h4,7-9,11-13,23-24H,2-3,5H2,1H3,(H,19,25)(H,20,22)(H,26,27)(H4,17,18,21);(H,6,7)/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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Thammasat University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...				J Med Chem 59: 4563-77 (2016) Article DOI: 10.1021/acs.jmedchem.5b01863 BindingDB Entry DOI: 10.7270/Q2QN68QP
					More data for this Ligand-Target Pair
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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Thammasat University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...				J Med Chem 59: 4563-77 (2016) Article DOI: 10.1021/acs.jmedchem.5b01863 BindingDB Entry DOI: 10.7270/Q2QN68QP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50182216 (CHEMBL3819510) Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(=O)CCCC |r,c:9| Show InChI InChI=1S/C17H29N5O7.C2HF3O2/c1-3-4-5-12(25)20-7-10(24)14(26)15-13(21-8(2)23)9(22-17(18)19)6-11(29-15)16(27)28;3-2(4,5)1(6)7/h6,9-10,13-15,24,26H,3-5,7H2,1-2H3,(H,20,25)(H,21,23)(H,27,28)(H4,18,19,22);(H,6,7)/t9-,10+,13+,14+,15+;/m0./s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
Thammasat University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...				J Med Chem 59: 4563-77 (2016) Article DOI: 10.1021/acs.jmedchem.5b01863 BindingDB Entry DOI: 10.7270/Q2QN68QP
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM4706 ((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...) Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thammasat University Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...				J Med Chem 59: 4563-77 (2016) Article DOI: 10.1021/acs.jmedchem.5b01863 BindingDB Entry DOI: 10.7270/Q2QN68QP
					More data for this Ligand-Target Pair