Reaction Details Report a problem with these data
Target
Hemagglutinin/Neuraminidase
Ligand
BDBM493543
Substrate
n/a
Meas. Tech.
Cytopathic Effect Assay (CPE Assay)
EC50
0.398±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:
BDBM493543
Synonyms:
US10987354, Example 6
Type:
Small organic molecule
Emp. Form.:
C27H22ClFN6O3
Mol. Mass.:
532.953
SMILES:
OC(=O)C1C2CCC(CC2)C1Nc1nc(nc(-c2cc3ccccc3o2)c1F)-c1c[nH]c2ncc(Cl)nc12 |(4.42,2.72,;5.5,1.62,;6.99,2,;5.08,.14,;6.06,-1.24,;5.67,-2.73,;4.18,-3.13,;3.09,-2.04,;4.58,-2.39,;4.58,-.85,;3.49,-.55,;2.4,.54,;.91,.14,;.51,-1.35,;-.98,-1.75,;-2.06,-.66,;-1.67,.83,;-2.75,1.92,;-4.28,1.68,;-4.97,3.05,;-6.46,3.45,;-6.86,4.93,;-5.77,6.02,;-4.28,5.62,;-3.89,4.14,;-2.51,3.44,;-.18,1.23,;.22,2.71,;-1.37,-3.24,;-.47,-4.48,;-1.37,-5.73,;-2.84,-5.25,;-4.17,-6.02,;-5.51,-5.25,;-5.51,-3.71,;-6.84,-2.94,;-4.17,-2.94,;-2.84,-3.71,)|
Structure:
Search PDB for entries with ligand similarity: