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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 425.9
BDBM50294186

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)
BDBM50294186
PNG
(CHEMBL4164904)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NCc1ccc(F)cc1Cl |r,c:7|
Show InChI InChI=1S/C21H29ClFN3O3/c1-4-16(5-2)29-19-9-14(8-18(24)20(19)26-12(3)27)21(28)25-11-13-6-7-15(23)10-17(13)22/h6-7,9-10,16,18-20H,4-5,8,11,24H2,1-3H3,(H,25,28)(H,26,27)/t18-,19+,20+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.91E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substr...


Eur J Med Chem 146: 220-231 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.050
BindingDB Entry DOI: 10.7270/Q2VQ356H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50294186
PNG
(CHEMBL4164904)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NCc1ccc(F)cc1Cl |r,c:7|
Show InChI InChI=1S/C21H29ClFN3O3/c1-4-16(5-2)29-19-9-14(8-18(24)20(19)26-12(3)27)21(28)25-11-13-6-7-15(23)10-17(13)22/h6-7,9-10,16,18-20H,4-5,8,11,24H2,1-3H3,(H,25,28)(H,26,27)/t18-,19+,20+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.94E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substr...


Eur J Med Chem 146: 220-231 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.050
BindingDB Entry DOI: 10.7270/Q2VQ356H
More data for this
Ligand-Target Pair