Ki Summary

Reaction Details

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Target

Hemagglutinin

Ligand

BDBM50320027

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_635075 (CHEMBL1119385)

11±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 Chem53:4441-9 (2010) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Hemagglutinin

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:

MKANLLVLLCALAAADADTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCR
LKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELRE
QLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNS
YVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQA
GRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLG
AINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNIPSIQSRGLFGAIAGFIEGGWTGM
IDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNTVIEKMNIQFTAVGKEFNKLEKRM
ENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGC
FEFYHKCDNECMESVRNGTYDYPKYSEESKLNREKVDGVKLESMGIYQILAIYSTVASSL
VLLVSLGAISFWMCSNGSLQCRICI

BDBM50320027

n/a

Name

BDBM50320027

Synonyms:

CHEMBL1084190 | GRPPDSVFRSRGWLS

Type

Small organic molecule

Emp. Form.

C76H117N25O21

Mol. Mass.

1716.8971

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r,wU:43.52,65.68,26.35,8.20,75.82,116.120,wD:90.93,83.85,37.41,69.74,97.109,54.64,4.4,(-5.83,-18.3,;-5.83,-19.84,;-7.17,-20.61,;-4.5,-20.61,;-4.5,-22.15,;-3.16,-22.91,;-1.83,-22.14,;-1.83,-20.6,;-.5,-22.91,;-.5,-24.46,;-1.83,-25.23,;-3.23,-24.6,;-4.27,-25.75,;-3.49,-27.07,;-3.96,-28.54,;-2.93,-29.68,;-1.43,-29.36,;-.96,-27.89,;-1.99,-26.75,;.83,-22.14,;2.17,-22.91,;2.17,-24.45,;3.51,-22.14,;4.84,-22.91,;6.17,-22.14,;6.17,-20.6,;7.51,-22.9,;7.51,-24.45,;6.17,-25.22,;6.17,-26.76,;4.84,-27.53,;4.84,-29.07,;6.18,-29.86,;3.51,-29.85,;8.85,-22.14,;10.18,-22.91,;10.18,-24.45,;11.52,-22.14,;11.52,-20.6,;10.17,-19.83,;12.84,-22.92,;14.17,-22.14,;14.17,-20.61,;15.5,-22.91,;15.5,-24.45,;14.17,-25.23,;14.17,-26.77,;12.84,-27.54,;12.84,-29.08,;14.17,-29.85,;11.5,-29.86,;16.84,-22.14,;18.17,-22.91,;18.17,-24.45,;19.51,-22.14,;19.51,-20.6,;18.17,-19.84,;16.84,-20.61,;15.51,-19.84,;15.51,-18.31,;16.84,-17.54,;18.16,-18.3,;20.84,-22.91,;22.18,-22.15,;22.18,-20.61,;23.51,-22.92,;24.84,-22.14,;26.17,-22.92,;26.17,-24.46,;27.51,-22.15,;27.51,-20.61,;26.16,-19.83,;28.84,-22.92,;30.18,-22.15,;30.18,-20.62,;31.51,-22.92,;31.51,-24.47,;30.18,-25.24,;28.85,-24.45,;30.18,-26.78,;32.84,-22.16,;34.18,-22.93,;34.18,-24.47,;35.52,-22.16,;35.43,-20.61,;37.07,-20.27,;37.9,-21.72,;36.78,-22.97,;36.97,-24.5,;35.81,-25.51,;38.43,-25,;39.55,-23.93,;40.87,-24.95,;40.32,-26.52,;38.63,-26.49,;37.62,-27.64,;36.1,-27.33,;38.1,-29.1,;39.61,-29.41,;40.63,-28.26,;42.14,-28.57,;43.15,-27.41,;44.66,-27.73,;45.15,-29.19,;45.67,-26.57,;37.07,-30.25,;37.56,-31.71,;39.07,-32.02,;36.53,-32.86,;37.01,-34.33,;23.51,-24.46,;22.18,-25.23,;24.85,-25.23,;-5.83,-22.91,;-5.83,-24.46,;-7.17,-22.15,;-8.5,-22.92,;-8.5,-24.46,;-9.83,-25.23,;-9.83,-22.15,;-11.17,-22.92,;-9.83,-20.62,)|

Structure