UCSF

ZINC13407586

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 33 No

Popular Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6 [(3S,5R,6R,8S,9S,10R,13R,14S,17R…

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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) 6.65 10.58 -6.59 2 4 0 67 462.715 7 ↓

Vendor Notes

Note Type Comments Provided By
mp 139 - 143 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 6800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6600 0.22 Functional ≤ 10μM

Rings

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