UCSF

ZINC03870798

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 20 No

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.01 -9.3 -62.44 5 9 -1 159 290.248 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A8K327-1-E Sialidase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
NEUR4-1-E Sialidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 10000 0.35 Binding ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 3000 0.39 Binding ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 1), Other Other 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50652 Z50652 Influenza A Virus 2800 0.39 Binding ≤ 10μM
Z50523 Z50523 Influenza B Virus 3000 0.39 Binding ≤ 10μM
NRAM_INBLE P03474 Neuraminidase, Inble 10000 0.35 Binding ≤ 10μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 10000 0.35 Binding ≤ 10μM
NEUR1_HUMAN Q99519 Sialidase 1, Human 1300 0.41 Binding ≤ 10μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 1300 0.41 Binding ≤ 10μM
A8K327_HUMAN A8K327 Sialidase 3, Human 1300 0.41 Binding ≤ 10μM
NEUR4_HUMAN Q8WWR8 Sialidase 4, Human 4000 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of Viral Components at the Budding Site
Budding
Entry of Influenza Virion into Host Cell via Endocytosis
Fusion of the Influenza Virion to the Host Cell Endosome
Glycosphingolipid metabolism
Influenza Life Cycle
Influenza Virus Induced Apoptosis
Packaging of Eight RNA Segments
Release
Sialic acid metabolism
Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticul
Uncoating of the Influenza Virion
Viral mRNA Translation

Analogs ( Draw Identity 99% 90% 80% 70% )