UCSF

ZINC03931735

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 17 No

Popular Name: (2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-2-hydroxymethyl-7,9-diaza-1-oxa-spiro[4,5]decane-10-one-8-thione (2R,3S,4S,5R,6S)-3,4,5-Trihydrox…

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CAS Number: [227458-60-8]

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) -2.78 -16.4 -14.06 6 8 0 131 264.259 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYGB-1-E Brain Glycogen Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
PYGL-2-E Liver Glycogen Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.44 Binding ≤ 10μM
PYGM-4-E Muscle Glycogen Phosphorylase (cluster #4 Of 4), Eukaryotic Eukaryotes 5100 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PYGB_HUMAN P11216 Brain Glycogen Phosphorylase, Human 5100 0.44 Binding ≤ 10μM
PYGM_RABIT P00489 Glycogen Phosphorylase, Muscle Form, Rabit 5100 0.44 Binding ≤ 10μM
PYGL_HUMAN P06737 Liver Glycogen Phosphorylase, Human 5100 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycogen breakdown (glycogenolysis)

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