UCSF

ZINC13408530

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 24 No

Popular Name: hexahydroxyBLAHdione hexahydroxyBLAHdione

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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) 0.82 -3.99 -17.23 6 10 0 182 334.192 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSHR-2-E Glutathione Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 7600 0.30 Binding ≤ 10μM
GST-1-E Glutathione S-transferase (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.30 Binding ≤ 10μM
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 86 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSHR_HUMAN P00390 Glutathione Reductase, Human 7600 0.30 Binding ≤ 10μM
GST_PLAFA Q8MU52 Glutathione S-transferase, Plafa 7000 0.30 Binding ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 86 0.41 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.