UCSF

ZINC12502895

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 17 No

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

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CAS Numbers: 189633-62-3 , 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 -9.65 -16.16 6 8 0 131 264.259 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYGL-2-E Liver Glycogen Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.42 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
PYGL_RAT P09811 Liver Glycogen Phosphorylase, Rat 7000 0.42 Binding ≤ 10μM
PYGM_HUMAN P11217 Muscle 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% )