UCSF

ZINC29134838

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 33 No

Popular Name: (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vin (1S,3S,10R,11S,12S,16R)-11-hydro…

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Download: MOL2 SDF SMILES Flexibase

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) 4.17 11.52 -12.56 1 6 0 89 477.667 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 58 0.31 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 84 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 84.4 0.30 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 58.4 0.31 Functional ≤ 10μM

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