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PubMed code 26643220

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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MCE
KEGG
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Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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MCE
KEGG
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Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H1N1 wild type neuraminidase


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50500018
PNG
(CHEMBL3740548)
Show SMILES CCOC(=O)c1cn(CC)c2ccc(cc2c1=O)-n1cc(nn1)C1=CCCCC1 |t:26|
Show InChI InChI=1S/C22H24N4O3/c1-3-25-13-18(22(28)29-4-2)21(27)17-12-16(10-11-20(17)25)26-14-19(23-24-26)15-8-6-5-7-9-15/h8,10-14H,3-7,9H2,1-2H3
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UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase E119V mutant


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50500018
PNG
(CHEMBL3740548)
Show SMILES CCOC(=O)c1cn(CC)c2ccc(cc2c1=O)-n1cc(nn1)C1=CCCCC1 |t:26|
Show InChI InChI=1S/C22H24N4O3/c1-3-25-13-18(22(28)29-4-2)21(27)17-12-16(10-11-20(17)25)26-14-19(23-24-26)15-8-6-5-7-9-15/h8,10-14H,3-7,9H2,1-2H3
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UniChem
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PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H1N1 wild type neuraminidase


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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MCE
KEGG
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UniChem

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Article
PubMed
n/an/a 4.19E+3n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase E119V mutant


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50500018
PNG
(CHEMBL3740548)
Show SMILES CCOC(=O)c1cn(CC)c2ccc(cc2c1=O)-n1cc(nn1)C1=CCCCC1 |t:26|
Show InChI InChI=1S/C22H24N4O3/c1-3-25-13-18(22(28)29-4-2)21(27)17-12-16(10-11-20(17)25)26-14-19(23-24-26)15-8-6-5-7-9-15/h8,10-14H,3-7,9H2,1-2H3
PDB
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.06E+4n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H1N1 neuraminidase H275Y mutant


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50500018
PNG
(CHEMBL3740548)
Show SMILES CCOC(=O)c1cn(CC)c2ccc(cc2c1=O)-n1cc(nn1)C1=CCCCC1 |t:26|
Show InChI InChI=1S/C22H24N4O3/c1-3-25-13-18(22(28)29-4-2)21(27)17-12-16(10-11-20(17)25)26-14-19(23-24-26)15-8-6-5-7-9-15/h8,10-14H,3-7,9H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.99E+4n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.99E+4n/an/an/an/an/an/a



Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H1N1 neuraminidase H275Y mutant


Bioorg Med Chem 23: 7777-84 (2015)


Article DOI: 10.1016/j.bmc.2015.11.028
BindingDB Entry DOI: 10.7270/Q2FB55X5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%