UCSF

ZINC14777356

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 28 No

Popular Name: 1-beta-Hydroxydigitoxigenin; 5-beta-Card-20(22)-enolide, 1-beta,3-beta,14-trihydroxy-; Acovenosigenin; Acovenosigenin A; LS-52498 1-beta-Hydroxydigitoxigenin; 5-b…

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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) 1.56 4.68 -13.65 3 5 0 87 390.52 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1200 0.30 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.