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Target
Hemagglutinin/Neuraminidase
Ligand
BDBM493575
Substrate
n/a
Meas. Tech.
Cytopathic Effect Assay (CPE Assay)
EC50
0.887±n/a nM
Citation
 Tang, C; Ren, Q; Yin, J; Yi, K; Lei, Y; Wang, Y; Zhang, Y Inhibitors of influenza virus replication and uses thereof US Patent  US10987354 Publication Date 4/27/2021 
Target
Name:
Hemagglutinin/Neuraminidase
Synonyms:
H1N1
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Neuraminidase
Synonyms:
n/a
Type:
Protein
Mol. Mass.:
51699.94
Organism:
n/a
Description:
Q20N24
Residue:
469
Sequence:
MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK
 
Component 2
Name:
Hemagglutinin
Synonyms:
n/a
Type:
Protein
Mol. Mass.:
63515.65
Organism:
n/a
Description:
Q20N27
Residue:
566
Sequence:
MKARLLVLLCALAATDADTICIGYHANNSTDTVDTILEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWILGNPECESLLSERSWSYIVEIPNSENGTCYPGDFTDYEELREQLSSVSSFERFEIFPKESSWPKHNTARGVTAACSHAGKSSFYRNLLWLTEKDGSYPNLKNSYVNKKGKEVLVLWGVHHPSSIKEQQTLYQKENAYVSVVSSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLEPGDTIIFEANGNLIAPWYAFALSRGFGSGIITSNASMHECDTKCQTPQGAINSSLPFQNIHPVTIGECPKYVRSTKLRMVTGLRNIPSIQSRGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNSVIEKMNTQFTAVGKEFNNLEKRMENLNKKVDDGFLDIWTYNAELLILLENERTLDFHDSNVKNLYEKVKSQLRNNAKEIGNGCFEFYHKCNNECMESVKNGTYDYPKYSEESKLNREKIDGVKLESMGVYQILAIYSTVASSLVLLVSLGAISFWMCSNGSLQCRICI
 
Inhibitor
Name:
BDBM493575
Synonyms:
US10987354, Example 64
Type:
Small organic molecule
Emp. Form.:
C23H21FN6O2S
Mol. Mass.:
464.515
SMILES:
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(nc(-c2cccs2)c1F)-c1c[nH]c2nccnc12 |r,wU:10.12,wD:3.2,(3.94,-3.29,;4.96,-2.13,;6.47,-2.42,;4.46,-.67,;5.36,.75,;4.88,2.22,;3.37,2.54,;2.34,1.39,;3.83,1.79,;3.83,.25,;2.82,-.07,;1.79,-1.22,;.28,-.9,;-.19,.57,;-1.7,.89,;-2.73,-.25,;-2.25,-1.72,;-3.28,-2.86,;-4.82,-2.7,;-5.44,-4.11,;-4.3,-5.14,;-2.96,-4.37,;-.75,-2.04,;-.27,-3.5,;-2.18,2.35,;-1.27,3.6,;-2.18,4.85,;-3.64,4.37,;-4.97,5.14,;-6.31,4.37,;-6.31,2.83,;-4.97,2.06,;-3.64,2.83,)|
Structure:
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