UCSF

ZINC42802931

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 4th, 2010 43 No

Popular Name: (2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrah (2R)-4-[(13R)-13-hydroxy-13-[(2R…

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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) 9.35 19.18 -12.02 2 6 0 85 606.929 25 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 40 0.24 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 160 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 160 0.22 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 40 0.24 Functional ≤ 10μM

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