UCSF

ZINC49748270

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 43 No

Popular Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-2-acetonyl-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramet [(4E,6Z,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) -0.27 6.35 -23.38 4 12 0 186 601.697 6 ↓
Mid Mid (pH 6-8) -0.27 6.39 -21.59 4 12 0 186 601.697 6 ↓

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 830 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 830 0.20 Functional ≤ 10μM

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