UCSF

ZINC04023037

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 28 No

Popular Name: Periplogenin Periplogenin

Find On: PubMed — Wikipedia — Google

CAS Number: 514-39-6

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) 1.53 -2.77 -12.55 3 5 0 86 390.52 1 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Aglycone from Alloemicymarin, also in seeds of Speirantha preussii ZereneX Building Blocks
biological_use Antiproliferative activity toward three human-derived (HT-1080 fibrosarcoma, lung A549 adenocarcinoma, cervix HeLa adenocarcinoma) ZereneX Building Blocks
mechanism Apoptosis inductor ZereneX Building Blocks

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 810 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 810 0.30 Functional ≤ 10μM

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