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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 446.5
BDBM50526915

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(...)
BDBM50526915
PNG
(CHEMBL4460766)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NCc1cn(nn1)C1CCCCC1 |r,c:7|
Show InChI InChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.58E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition an...


Eur J Med Chem 187: (2020)


Article DOI: 10.1016/j.ejmech.2019.111940
BindingDB Entry DOI: 10.7270/Q26Q21PV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50526915
PNG
(CHEMBL4460766)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NCc1cn(nn1)C1CCCCC1 |r,c:7|
Show InChI InChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and ...


Eur J Med Chem 187: (2020)


Article DOI: 10.1016/j.ejmech.2019.111940
BindingDB Entry DOI: 10.7270/Q26Q21PV
More data for this
Ligand-Target Pair