UCSF

ZINC53314319

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 33 No

Popular Name: [(2S,3S,4S,5S,6S)-6-[(4,5-dihydroxy-7-methyl-9,10-dioxo-2-anthryl)oxy]-4,5-dihydroxy-2-methyl-tetrah [(2S,3S,4S,5S,6S)-6-[(4,5-dihydr…

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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) 2.71 2.61 -17.94 4 10 0 160 458.419 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 7900 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7900 0.22 Functional ≤ 10μM

Rings

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

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