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Target
Hemagglutinin
Ligand
BDBM50402142
Substrate
n/a
Meas. Tech.
ChEMBL_884910 (CHEMBL2209966)
pH
5±n/a
IC50
2600±n/a nM
Comments
extracted
Citation
 Göktas, F; Vanderlinden, E; Naesens, L; Cesur, N; Cesur, Z Microwave assisted synthesis and anti-influenza virus activity of 1-adamantyl substituted N-(1-thia-4-azaspiro[4.5]decan-4-yl)carboxamide derivatives. Bioorg Med Chem 20:7155-9 (2012) [PubMed]  Article 
Target
Name:
Hemagglutinin
Synonyms:
HA | HEMA_I000X | Influenza A virus Hemagglutinin
Type:
PROTEIN
Mol. Mass.:
63574.85
Organism:
Influenza A virus (strain A/X-31 H3N2)
Description:
ChEMBL_884910
Residue:
566
Sequence:
MKTIIALSYIFCLALGQDLPGNDNSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQKETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSIACKRGPDSGFFSRLNWLTKSESTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQTRGLFGAIAGFIENGWEGMIDGWYGFRHQNSEGTGQAADLKSTQAAIDQINGKLNRVIEKTNEKFHQIEKEFSEVEGRIQDLEKYVEDTKIDLWSYNAELLVALENQHTIDLTDSEMNKLFEKTRRQLRENAEDMGNGCFKIYHKCDNACIESIRNGTYDHDVYRDEALNNRFQIKGVELKSGYKDWILWISFAISCFLLCVVLLGFIMWTCQRGNIRCNICI
  
Inhibitor
Name:
BDBM50402142
Synonyms:
CHEMBL2207987
Type:
Small organic molecule
Emp. Form.:
C17H22N4O2S2
Mol. Mass.:
378.512
SMILES:
CC1SC2(CCC(C)CC2)N(NC(=O)c2c(C)nc3sccn23)C1=O |(9.09,-15.26,;10.63,-15.1,;11.66,-16.25,;13.06,-15.62,;14.4,-14.85,;15.73,-15.62,;15.73,-17.16,;17.06,-17.93,;14.4,-17.93,;13.06,-17.16,;12.9,-14.09,;14.05,-13.06,;13.73,-11.55,;12.29,-11,;14.92,-10.58,;16.41,-10.98,;16.96,-12.42,;17.25,-9.69,;16.28,-8.49,;16.2,-6.95,;14.71,-6.56,;13.87,-7.85,;14.84,-9.04,;11.4,-13.77,;10.77,-12.36,)|
Structure:
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