Reaction Details Report a problem with these data
Target
Neuraminidase
Ligand
BDBM5191
Substrate
BDBM4702
Meas. Tech.
Neuraminidase Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
Ki
15100±n/a nM
Citation
Maring, CJ; Stoll, VS; Zhao, C; Sun, M; Krueger, AC; Stewart, KD; Madigan, DL; Kati, WM; Xu, Y; Carrick, RJ; Montgomery, DA; Kempf-Grote, A; Marsh, KC; Molla, A; Steffy, KR; Sham, HL; Laver, WG; Gu, YG; Kempf, DJ; Kohlbrenner, WE Structure-based characterization and optimization of novel hydrophobic binding interactions in a series of pyrrolidine influenza neuraminidase inhibitors. J Med Chem 48:3980-90 (2005) [PubMed] Article
Target
Name:
Neuraminidase
Synonyms:
Influenza B Virus Neuraminidase | Neuraminidase B
Type:
Enzyme
Mol. Mass.:
51212.00
Organism:
Influenza B virus (B/Memphis/3/93)
Description:
Q9WPQ4
Residue:
464
Sequence:
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWIDSDALTLSGVMISMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMA
Inhibitor
Name:
BDBM5191
Synonyms:
(+/-)-(2R,4R,5R,1 S)-5-(1 -Acetylamino-3 -methyl-butyl)-4-methoxymethyl-pyrrolidine-2-carboxylic acid hydrochloride salt | (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid | Pyrrolidine deriv. 18
Type:
Small organic molecule
Emp. Form.:
C14H26N2O4
Mol. Mass.:
286.3672
SMILES:
[H][C@]1(N[C@H](C[C@H]1COC)C(O)=O)[C@H](CC(C)C)NC(C)=O |r|
Substrate
Name:
BDBM4702
Synonyms:
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | 2 -(4-methylumbelliferyl)-alpha-D-acetylneuraminic acid | neuraminidase substrate
Type:
Small organic molecule
Emp. Form.:
C21H25NO11
Mol. Mass.:
467.4233
SMILES:
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r|