UCSF

ZINC13412685

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 22 Yes

Popular Name: (4S,8S)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione (4S,8S)-4,14,16-trihydroxy-8-met…

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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) 1.76 0.66 -11.07 3 6 0 104 308.33 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2000 0.36 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 4100 0.34 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 2100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2000 0.36 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 2100 0.36 Functional ≤ 10μM
Z80466 Z80466 SF268 4100 0.34 Functional ≤ 10μM

Rings

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