Reaction Details Report a problem with these data
Target
Neuraminidase
Ligand
BDBM4707
Substrate
BDBM4702
Meas. Tech.
Neuraminidase Inhibition Assay
pH
6.5±n/a
Temperature
310.15±n/a K
IC50
10000±n/a nM
Citation
 Brouillette, WJ; Atigadda, VR; Luo, M; Air, GM; Babu, YS; Bantia, S Design of benzoic acid inhibitors of influenza neuraminidase containing a cyclic substitution for the N-acetyl grouping. Bioorg Med Chem Lett 9:1901-6 (1999) [PubMed]  Article 
Target
Name:
Neuraminidase
Synonyms:
Influenza B Virus Neuraminidase | NA | NRAM_INBLE | Neuraminidase | Neuraminidase B
Type:
Enzyme
Mol. Mass.:
51446.67
Organism:
Influenza B virus (B/Lee/40)
Description:
n/a
Residue:
466
Sequence:
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
  
Inhibitor
Name:
BDBM4707
Synonyms:
3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate | 3-carbamimidamido-4-acetamidobenzoic acid | 4-Acetylamino-3-guanidino-benzoic acid | 4-acetamido-3-(diaminomethyleneamino)benzoic acid | BANA 113 | CHEMBL55440
Type:
Small organic molecule
Emp. Form.:
C10H12N4O3
Mol. Mass.:
236.2273
SMILES:
[#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Structure:
Search PDB for entries with ligand similarity:
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|
Structure:
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