UCSF

ZINC03874925

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 26 No

Popular Name: CPD0-1455; S-hexyl glutathione CPD0-1455; S-hexyl glutathione

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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) -2.99 -5.91 -96.16 5 9 -1 166 390.482 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
GSTM1-1-E Glutathione S-transferase Mu 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSTA1_HUMAN P08263 Glutathione S-transferase A1, Human 840 0.33 Binding ≤ 1μM
GSTA1_HUMAN P08263 Glutathione S-transferase A1, Human 840 0.33 Binding ≤ 10μM
GSTM1_HUMAN P09488 Glutathione S-transferase Mu 1, Human 2000 0.31 Binding ≤ 10μM
GSTP1_HUMAN P09211 Glutathione S-transferase Pi, Human 10000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Detoxification of Reactive Oxygen Species
Glutathione conjugation

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