UCSF

ZINC43061470

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 42 No

Popular Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(2S)-azetidin-2-yl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetr [(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) 1.77 3.13 -51.37 5 11 0 177 585.698 5 ↓
Hi High (pH 8-9.5) 1.12 2.89 -51.31 4 11 -1 173 584.69 5 ↓
Mid Mid (pH 6-8) 1.77 2.05 -51.94 4 11 -1 173 584.69 5 ↓
Mid Mid (pH 6-8) 1.77 1.31 -18.87 5 11 0 170 585.698 5 ↓
Mid Mid (pH 6-8) 0.93 5.47 -50.17 6 11 1 171 586.706 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 17 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 17 0.26 Functional ≤ 10μM

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