UCSF

ZINC03870797

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-Acetyl-2,3-dehydro-2-deoxyneuraminicAcid,SodiumSalt N-Acetyl-2,3-dehydro-2-deoxyneur…

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CAS Number: 209977-53-7

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 -9.78 -54.77 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
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
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
Glycosphingolipid metabolism
Sialic acid metabolism

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