UCSF

ZINC28257657

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 39 No

Popular Name: (2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyl-tetrahydropyran-2-yl]-8a-methyl-4a,6,7,8- (2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5…

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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) 4.07 2.9 -6.68 4 8 0 118 619.634 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTPA-1-E Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTPA_HUMAN Q15257 Protein Phosphatase 2A Regulatory Subunit B', Human 10000 0.18 Binding ≤ 10μM

Rings

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

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