UCSF

ZINC03929509

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) -0.14 -2.58 -79.64 4 6 0 106 284.356 6

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Indications influenza KeyOrganics Bioactives

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 1 0.63 Binding ≤ 10μM
A8K327-1-E Sialidase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR4-1-E Sialidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 4 0.59 Binding ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 1), Other Other 2 0.61 Binding ≤ 10μM
Z101821-1-O H2N2 Subtype (cluster #1 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 1 0.63 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 8300 0.36 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 15 0.55 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 6250 0.36 Functional ≤ 10μM
Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 2240 0.40 ADME/T ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 5 0.58 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 4 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50652 Z50652 Influenza A Virus 2 0.61 Binding ≤ 1μM
Z50523 Z50523 Influenza B Virus 32 0.52 Binding ≤ 1μM
NRAM_INBLE P03474 Neuraminidase, Inble 24.3 0.53 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 1 0.63 Binding ≤ 1μM
NEUR1_HUMAN Q99519 Sialidase 1, Human 1.3 0.62 Binding ≤ 1μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 1.3 0.62 Binding ≤ 1μM
A8K327_HUMAN A8K327 Sialidase 3, Human 1.3 0.62 Binding ≤ 1μM
NEUR4_HUMAN Q8WWR8 Sialidase 4, Human 2.2 0.61 Binding ≤ 1μM
Z50652 Z50652 Influenza A Virus 2 0.61 Binding ≤ 10μM
Z50523 Z50523 Influenza B Virus 32 0.52 Binding ≤ 10μM
NRAM_INBLE P03474 Neuraminidase, Inble 24.3 0.53 Binding ≤ 10μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 1 0.63 Binding ≤ 10μM
NEUR1_HUMAN Q99519 Sialidase 1, Human 1.3 0.62 Binding ≤ 10μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 1.3 0.62 Binding ≤ 10μM
A8K327_HUMAN A8K327 Sialidase 3, Human 1.3 0.62 Binding ≤ 10μM
NEUR4_HUMAN Q8WWR8 Sialidase 4, Human 2.2 0.61 Binding ≤ 10μM
Z101821 Z101821 H2N2 Subtype 0.17 0.68 Functional ≤ 10μM
Z101822 Z101822 H3N2 Subtype 0.6 0.65 Functional ≤ 10μM
Z50652 Z50652 Influenza A Virus 150 0.48 Functional ≤ 10μM
Z50142 Z50142 Influenza A Virus (A/PR/8/34(H1N1)) 194.1 0.47 Functional ≤ 10μM
Z50523 Z50523 Influenza B Virus 15 0.55 Functional ≤ 10μM
NRAM_INBLE P03474 Neuraminidase, Inble 4 0.59 Functional ≤ 10μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 1 0.63 Functional ≤ 10μM
Z80249 Z80249 MDCK (Kidney Cells) 2240 0.40 ADME/T ≤ 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% )