Ki Summary

Reaction Details

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Target

Hemagglutinin

Ligand

BDBM50320026

Substrate

n/a

Meas. Tech.

ChEMBL_635075 (CHEMBL1119385)

30±n/a nM

Citation

Matsubara, T; Onishi, A; Saito, T; Shimada, A; Inoue, H; Taki, T; Nagata, K; Okahata, Y; Sato, T Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy. J Med Chem 53:4441-9 (2010) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Target

Name:

Hemagglutinin

Synonyms:

HA | HEMA_I34A1

Type:

PROTEIN

Mol. Mass.:

63355.67

Organism:

Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)

Description:

ChEMBL_795514

Residue:

565

Sequence:

MKANLLVLLCALAAADADTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNIPSIQSRGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECMESVRNGTYDYPKYSEESKLNREKVDGVKLESMGIYQILAIYSTVASSLVLLVSLGAISFWMCSNGSLQCRICI

Inhibitor

Name:

BDBM50320026

Synonyms:

CHEMBL1084189 | EPYGFIAFSRAAHSP

Type:

Small organic molecule

Emp. Form.:

C77H108N20O21

Mol. Mass.:

1649.8028

SMILES:

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O |r,wU:2.2,52.55,85.89,42.45,8.16,23.33,95.98,68.71,wD:35.36,4.4,90.94,114.120,74.77,57.59,105.109,(20.37,-11.7,;20.37,-10.16,;21.71,-9.39,;23.05,-10.16,;21.71,-7.85,;20.37,-7.08,;19.04,-7.85,;19.04,-9.39,;17.71,-7.08,;17.71,-5.54,;19.04,-4.77,;20.37,-5.54,;21.71,-4.77,;21.71,-3.24,;20.38,-2.46,;19.04,-3.24,;16.37,-7.85,;15.04,-7.08,;15.04,-5.54,;13.71,-7.85,;12.37,-7.08,;11.03,-7.85,;11.03,-9.39,;9.7,-7.08,;9.7,-5.54,;11.03,-4.77,;11.03,-3.24,;12.37,-2.47,;13.7,-3.24,;15.03,-2.46,;13.7,-4.77,;12.37,-5.54,;8.37,-7.85,;7.04,-7.08,;7.04,-5.54,;5.74,-7.92,;5.66,-9.46,;4.18,-9.86,;3.33,-8.57,;4.31,-7.36,;3.91,-5.88,;5,-4.79,;2.42,-5.48,;1.33,-6.57,;2.02,-3.99,;.53,-3.59,;-.56,-4.68,;-2.05,-4.28,;-.16,-6.17,;23.05,-7.08,;23.05,-5.54,;24.38,-7.85,;25.71,-7.08,;25.71,-5.54,;27.05,-7.85,;27.05,-9.39,;28.38,-7.08,;29.71,-7.85,;29.71,-9.39,;31.05,-10.16,;32.38,-9.4,;33.71,-10.16,;33.71,-11.7,;32.38,-12.46,;31.05,-11.69,;31.05,-7.08,;31.05,-5.54,;32.39,-7.85,;33.72,-7.08,;33.72,-5.54,;35.05,-4.77,;35.05,-7.85,;35.05,-9.39,;36.38,-7.08,;37.72,-7.85,;37.72,-9.39,;39.05,-10.16,;39.05,-11.7,;40.39,-12.47,;40.39,-14.01,;39.05,-14.78,;41.72,-14.78,;39.05,-7.08,;39.05,-5.54,;40.39,-7.85,;41.72,-7.08,;41.72,-5.54,;43.05,-7.85,;43.05,-9.39,;44.38,-7.08,;45.72,-7.85,;45.72,-9.39,;47.06,-7.08,;47.06,-5.54,;48.39,-7.85,;49.72,-7.08,;49.72,-5.54,;51.06,-4.77,;52.47,-5.4,;53.5,-4.25,;52.72,-2.92,;51.22,-3.23,;51.06,-7.85,;51.06,-9.39,;52.39,-7.08,;53.72,-7.85,;53.72,-9.39,;55.06,-10.16,;55.06,-7.08,;55.06,-5.54,;56.4,-7.85,;56.56,-9.39,;58.07,-9.7,;58.83,-8.37,;57.8,-7.22,;58.12,-5.72,;59.61,-5.32,;57.03,-4.63,)|

Structure: