UCSF

ZINC36966124

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2009 40 No

Popular Name: [(1Z,4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trio [(1Z,4E,8S,9S,10E,12S,13R,14S,16…

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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) 0.69 6.12 -17.93 4 11 0 163 562.66 5 ↓
Hi High (pH 8-9.5) 0.87 4.37 -49.56 3 11 -1 170 561.652 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 230 0.23 Functional ≤ 10μM

Rings

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

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