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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase' and Ligand = 'BDBM50028484'   
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 (strain A/USSR/90/1977 H1N1))
BDBM50028484
PNG
(CHEMBL3342456)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(Cc1cccs1)C(N)=N)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H30N4O4S/c1-4-14(5-2)28-17-10-13(19(26)27)9-16(18(17)23-12(3)25)24(20(21)22)11-15-7-6-8-29-15/h6-8,10,14,16-18H,4-5,9,11H2,1-3H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 88n/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))
BDBM50028484
PNG
(CHEMBL3342456)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(Cc1cccs1)C(N)=N)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H30N4O4S/c1-4-14(5-2)28-17-10-13(19(26)27)9-16(18(17)23-12(3)25)24(20(21)22)11-15-7-6-8-29-15/h6-8,10,14,16-18H,4-5,9,11H2,1-3H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 190n/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)
BDBM50028484
PNG
(CHEMBL3342456)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(Cc1cccs1)C(N)=N)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H30N4O4S/c1-4-14(5-2)28-17-10-13(19(26)27)9-16(18(17)23-12(3)25)24(20(21)22)11-15-7-6-8-29-15/h6-8,10,14,16-18H,4-5,9,11H2,1-3H3,(H3,21,22)(H,23,25)(H,26,27)/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 200n/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))
BDBM50028484
PNG
(CHEMBL3342456)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)N(Cc1cccs1)C(N)=N)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H30N4O4S/c1-4-14(5-2)28-17-10-13(19(26)27)9-16(18(17)23-12(3)25)24(20(21)22)11-15-7-6-8-29-15/h6-8,10,14,16-18H,4-5,9,11H2,1-3H3,(H3,21,22)(H,23,25)(H,26,27)/t16-,17+,18+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 350n/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