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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase' and Ligand = 'BDBM50028507'   
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)
BDBM50028507
PNG
(CHEMBL3342470)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H28N2O4S/c1-4-14(5-2)25-17-10-13(19(23)24)9-16(18(17)21-12(3)22)20-11-15-7-6-8-26-15/h6-8,10,14,16-18,20H,4-5,9,11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+,18+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028507
PNG
(CHEMBL3342470)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H28N2O4S/c1-4-14(5-2)25-17-10-13(19(23)24)9-16(18(17)21-12(3)22)20-11-15-7-6-8-26-15/h6-8,10,14,16-18,20H,4-5,9,11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028507
PNG
(CHEMBL3342470)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H28N2O4S/c1-4-14(5-2)25-17-10-13(19(23)24)9-16(18(17)21-12(3)22)20-11-15-7-6-8-26-15/h6-8,10,14,16-18,20H,4-5,9,11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 54n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50028507
PNG
(CHEMBL3342470)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NCc2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H28N2O4S/c1-4-14(5-2)25-17-10-13(19(23)24)9-16(18(17)21-12(3)22)20-11-15-7-6-8-26-15/h6-8,10,14,16-18,20H,4-5,9,11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 99n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase


J Med Chem 57: 8445-58 (2014)


Article DOI: 10.1021/jm500892k
BindingDB Entry DOI: 10.7270/Q2Z039QK
More data for this
Ligand-Target Pair