Ki Summary

Reaction Details

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Target

Hemagglutinin

Ligand

BDBM50320025

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_635075 (CHEMBL1119385)

7.8±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

BDBM50320025

n/a

Name

BDBM50320025

Synonyms:

ARLSPTMVHPNGAQP | CHEMBL1084188

Type

Small organic molecule

Emp. Form.

C67H110N22O20S

Mol. Mass.

1575.791

SMILES

CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O |r,wU:33.41,12.11,4.4,89.92,106.110,77.79,19.22,44.46,wD:25.30,8.8,53.53,73.76,60.60,94.96,47.49,(12.92,-9.86,;12.53,-8.37,;13.63,-7.29,;13.24,-5.8,;14.34,-4.72,;15.82,-5.13,;16.22,-6.62,;15.12,-7.71,;17.69,-7.03,;18.08,-8.52,;19.57,-8.93,;20.66,-7.86,;19.95,-10.43,;18.97,-11.61,;19.8,-12.91,;21.3,-12.52,;21.39,-10.98,;22.69,-10.16,;22.7,-8.62,;24.01,-10.94,;24,-12.48,;22.66,-13.24,;25.35,-10.18,;26.68,-10.96,;26.67,-12.5,;28.02,-10.2,;28.03,-8.66,;26.71,-7.88,;25.37,-8.64,;26.72,-6.34,;29.35,-10.98,;30.69,-10.22,;30.7,-8.68,;32.01,-11,;32,-12.54,;30.66,-13.3,;30.65,-14.84,;29.31,-15.61,;29.3,-17.15,;30.62,-17.93,;27.95,-17.9,;33.35,-10.24,;34.68,-11.02,;34.67,-12.57,;36.02,-10.26,;36.03,-8.72,;37.35,-11.05,;18.79,-5.95,;20.28,-6.36,;18.41,-4.46,;13.96,-3.23,;15.05,-2.16,;12.47,-2.82,;12.09,-1.33,;13.18,-.25,;12.8,1.24,;14.67,-.66,;10.6,-.92,;9.5,-2,;10.21,.57,;8.72,.98,;8.34,2.47,;9.44,3.56,;10.95,3.3,;11.67,4.67,;10.58,5.77,;9.2,5.08,;7.63,-.1,;8.02,-1.58,;6.14,.32,;5.6,1.76,;4.06,1.69,;3.65,.2,;4.94,-.64,;5,-2.18,;6.33,-2.96,;3.71,-3.01,;3.77,-4.55,;5.1,-5.33,;5.09,-6.88,;3.75,-7.64,;6.42,-7.65,;2.48,-5.38,;1.15,-4.6,;2.47,-6.92,;1.13,-7.68,;1.11,-9.21,;2.44,-10,;-.23,-9.98,;-.24,-11.52,;1.09,-12.29,;-1.58,-12.27,;-2.91,-11.49,;-1.59,-13.81,;-2.93,-14.57,;-4.26,-13.8,;-5.6,-14.56,;-6.93,-13.77,;-6.91,-12.24,;-8.26,-14.53,;-2.94,-16.12,;-4.28,-16.88,;-1.62,-16.9,;-.2,-16.28,;.82,-17.44,;.04,-18.77,;-1.46,-18.43,;-2.62,-19.45,;-4.1,-19.04,;-2.23,-20.94,)|

Structure