UCSF

ZINC06777826

Substance Information

In ZINC since Heavy atoms Benign functionality
April 24th, 2006 20 No

CAS Number: 187227-45-8

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) -0.14 -3.09 -73.62 4 6 0 106 284.356 6

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
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
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
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

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
Sialic acid metabolism

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