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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 304.4
BDBM50529800

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50529800
PNG
(CHEMBL4549216)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[S+](O)[O-] |r,c:7|
Show InChI InChI=1S/C13H24N2O4S/c1-4-9(5-2)19-12-7-10(20(17)18)6-11(14)13(12)15-8(3)16/h7,9,11-13H,4-6,14H2,1-3H3,(H,15,16)(H,17,18)/t11-,12+,13+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...


Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50529800
PNG
(CHEMBL4549216)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[S+](O)[O-] |r,c:7|
Show InChI InChI=1S/C13H24N2O4S/c1-4-9(5-2)19-12-7-10(20(17)18)6-11(14)13(12)15-8(3)16/h7,9,11-13H,4-6,14H2,1-3H3,(H,15,16)(H,17,18)/t11-,12+,13+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...


Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair