UCSF

ZINC12504081

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 20 No

Popular Name: (4R,5R,6S)-5-acetamido-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxyli (4R,5R,6S)-5-acetamido-4-hydroxy…

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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 -6.64 -55.72 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 10000 0.35 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEUR1_HUMAN Q99519 Sialidase 1, Human 10000 0.35 Binding ≤ 10μM
NEUR2_HUMAN Q9Y3R4 Sialidase 2, Human 10000 0.35 Binding ≤ 10μM
A8K327_HUMAN A8K327 Sialidase 3, Human 10000 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
Sialic acid metabolism

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