UCSF

ZINC29550449

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 33 Yes

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aR,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7a-meth (1R,3S,5Z)-5-[(2E)-2-[(1S,3aR,7a…

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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) 6.07 9.27 -8.13 3 3 0 61 454.695 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 0.25 0.41 Functional ≤ 10μM

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