UCSF

ZINC13325325

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2008 19 No

Popular Name: (3aS,6R,6aS,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6a,7,9b-hexahydroazuleno[5,4-d]furan-2,8- (3aS,6R,6aS,9bS)-6-hydroxy-6,9-d…

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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) 0.46 4.48 -13.16 1 4 0 64 262.305 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5700 0.39 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 8300 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 5700 0.39 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 8300 0.37 ADME/T ≤ 10μM

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