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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.4
BDBM50521984

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

Found 3 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)
BDBM50521984
PNG
(CHEMBL4548268)
Show SMILES CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O |c:13,t:20|
Show InChI InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,24-26,28-29H,5-7H2,1-4H3
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



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2013 (H7N9) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectr...


Bioorg Med Chem 27: 3846-3852 (2019)


Article DOI: 10.1016/j.bmc.2019.07.013
BindingDB Entry DOI: 10.7270/Q2V40ZMD
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50521984
PNG
(CHEMBL4548268)
Show SMILES CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O |c:13,t:20|
Show InChI InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,24-26,28-29H,5-7H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.20E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009 (H1N1) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by ...


Bioorg Med Chem 27: 3846-3852 (2019)


Article DOI: 10.1016/j.bmc.2019.07.013
BindingDB Entry DOI: 10.7270/Q2V40ZMD
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50521984
PNG
(CHEMBL4548268)
Show SMILES CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O |c:13,t:20|
Show InChI InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,24-26,28-29H,5-7H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.28E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectr...


Bioorg Med Chem 27: 3846-3852 (2019)


Article DOI: 10.1016/j.bmc.2019.07.013
BindingDB Entry DOI: 10.7270/Q2V40ZMD
More data for this
Ligand-Target Pair