UCSF

ZINC44404973

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 36 No

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

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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) 3.42 6.78 -18.83 3 11 0 166 500.456 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3600 0.21 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 1900 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3600 0.21 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1100 0.23 Functional ≤ 10μM

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