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Target
Hemagglutinin
Ligand
BDBM50402143
Substrate
n/a
Meas. Tech.
ChEMBL_884910 (CHEMBL2209966)
pH
5±n/a
IC50
3700±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:
BDBM50402143
Synonyms:
CHEMBL2207978
Type:
Small organic molecule
Emp. Form.:
C21H32N2O2S
Mol. Mass.:
376.556
SMILES:
CC1SC2(CCC(C)CC2)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O |TLB:12:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,12:14:17:21.20.19,(20.87,-7.87,;19.96,-9.18,;20.46,-10.62,;19.24,-11.54,;20.56,-12.29,;20.58,-13.82,;19.28,-14.61,;19.31,-16.21,;17.94,-13.87,;17.92,-12.34,;17.98,-10.68,;16.48,-11.2,;15.13,-10.35,;15.19,-8.83,;13.74,-11.1,;13.03,-12.62,;11.49,-12.39,;10.08,-13.16,;10.98,-11.6,;10.62,-10.11,;11.86,-9.32,;11.11,-10.8,;13.4,-9.57,;12.42,-11.78,;18.43,-9.21,;17.51,-7.99,)|
Structure:
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