UCSF

ZINC12503116

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) -3.64 -6.67 -67.62 9 11 0 205 332.313 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.31e+00 g/l DrugBank-approved

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 5 0.51 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
NEUR3-1-E Sialidase-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.31 Binding ≤ 10μM
NEUR4-1-E Sialidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.34 Binding ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 4 0.51 Binding ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 1), Other Other 5 0.51 Binding ≤ 10μM
Z100811-1-O Influenza A Virus (H5N1) (cluster #1 Of 1), Other Other 2800 0.34 Functional ≤ 10μM
Z101821-1-O H2N2 Subtype (cluster #1 Of 3), Other Other 760 0.37 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 680 0.38 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 11 0.48 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 9 0.49 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 90 0.43 Functional ≤ 10μM
Z80249-1-O MDCK (Kidney Cells) (cluster #1 Of 2), Other Other 40 0.45 Functional ≤ 10μM
A5Z252-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
B4URF0-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 4 0.51 Binding ≤ 10μM
C4LRQ6-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 3 0.52 Binding ≤ 10μM
Q2LFS1-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
Q6Q793-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50652 Z50652 Influenza A Virus 5 0.51 Binding ≤ 1μM
Z50523 Z50523 Influenza B Virus 4 0.51 Binding ≤ 1μM
B4URF0_9INFA B4URF0 Neuraminidase, 9infa 2.4 0.52 Binding ≤ 1μM
A5Z252_9INFA A5Z252 Neuraminidase, 9infa 1 0.55 Binding ≤ 1μM
NRAM_I68A0 Q75VQ4 Neuraminidase, I68a0 2.66 0.52 Binding ≤ 1μM
Q6Q793_9INFA Q6Q793 Neuraminidase, 9infa 0.5 0.57 Binding ≤ 1μM
Q2LFS1_9INFA Q2LFS1 Neuraminidase, 9infa 0.4 0.57 Binding ≤ 1μM
NRAM_INBLE P03474 Neuraminidase, Inble 0.1 0.61 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 1 0.55 Binding ≤ 1μM
C4LRQ6_9INFA C4LRQ6 Neuraminidase, 9infa 0.5 0.57 Binding ≤ 1μM
NEUR1_HUMAN Q99519 Sialidase 1, Human 1 0.55 Binding ≤ 1μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 1 0.55 Binding ≤ 1μM
A8K327_HUMAN A8K327 Sialidase 3, Human 1 0.55 Binding ≤ 1μM
Z50652 Z50652 Influenza A Virus 5 0.51 Binding ≤ 10μM
Z50523 Z50523 Influenza B Virus 4 0.51 Binding ≤ 10μM
Q2LFS1_9INFA Q2LFS1 Neuraminidase, 9infa 0.4 0.57 Binding ≤ 10μM
NRAM_INBLE P03474 Neuraminidase, Inble 0.1 0.61 Binding ≤ 10μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 1 0.55 Binding ≤ 10μM
C4LRQ6_9INFA C4LRQ6 Neuraminidase, 9infa 0.5 0.57 Binding ≤ 10μM
B4URF0_9INFA B4URF0 Neuraminidase, 9infa 2.4 0.52 Binding ≤ 10μM
A5Z252_9INFA A5Z252 Neuraminidase, 9infa 1 0.55 Binding ≤ 10μM
NRAM_I68A0 Q75VQ4 Neuraminidase, I68a0 2.66 0.52 Binding ≤ 10μM
Q6Q793_9INFA Q6Q793 Neuraminidase, 9infa 0.5 0.57 Binding ≤ 10μM
NEUR1_HUMAN Q99519 Sialidase 1, Human 1 0.55 Binding ≤ 10μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 1 0.55 Binding ≤ 10μM
A8K327_HUMAN A8K327 Sialidase 3, Human 1 0.55 Binding ≤ 10μM
NEUR4_HUMAN Q8WWR8 Sialidase 4, Human 2300 0.34 Binding ≤ 10μM
NEUR3_HUMAN Q9UQ49 Sialidase-3, Human 6800 0.31 Binding ≤ 10μM
Z101821 Z101821 H2N2 Subtype 0.79 0.55 Functional ≤ 10μM
Z101822 Z101822 H3N2 Subtype 1.6 0.54 Functional ≤ 10μM
Z50652 Z50652 Influenza A Virus 0.3 0.58 Functional ≤ 10μM
Z50142 Z50142 Influenza A Virus (A/PR/8/34(H1N1)) 10 0.49 Functional ≤ 10μM
Z100811 Z100811 Influenza A Virus (H5N1) 0.79 0.55 Functional ≤ 10μM
Z50523 Z50523 Influenza B Virus 100 0.43 Functional ≤ 10μM
Z80249 Z80249 MDCK (Kidney Cells) 2800 0.34 Functional ≤ 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% )