UCSF

ZINC43648995

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2010 42 No

Popular Name: (5S,5aR,8aR,9R)-5-[[(2R,4aS,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d (5S,5aR,8aR,9R)-5-[[(2R,4aS,6R,7…

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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) 0.70 2.43 -18.66 3 13 0 161 588.562 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2 0.29 Functional ≤ 10μM

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