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BDBM50360452 CHEMBL1934620

SMILES: CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O

InChI Key: InChIKey=GKSJPGAXWXUBMN-MVPXLJDHSA-N

Data: 2 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50360452   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hemagglutinin


(Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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Article
PubMed
n/an/a 7.81E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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PubMed
n/an/an/an/a 8.40E+5n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry


Bioorg Med Chem 20: 446-54 (2011)

More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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Article
PubMed
n/an/an/an/a 7.43E+5n/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry


Bioorg Med Chem 20: 446-54 (2011)

More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.81E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)

More data for this
Ligand-Target Pair