UCSF

ZINC04098756

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 29 Yes

Popular Name: 4'-Demethylpodophyllotoxin 4'-Demethylpodophyllotoxin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 40505-27-9 , 53965-06-3 , 6559-91-7 , [40505-27-9]

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) 1.04 2.84 -16.7 2 8 0 104 400.383 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antimitotic agent IBScreen Bioactives
mechanism DNA topoisomerase II inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 100 0.34 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 250 0.32 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 3100 0.27 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 64 0.35 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 80 0.34 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 82 0.34 ADME/T ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 56 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80866 Z80866 GLC4 Cell Line 30 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 80 0.34 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 100 0.34 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 64 0.35 Functional ≤ 10μM
Z50651 Z50651 Vesicular Stomatitis Virus 250 0.32 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 56 0.35 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 82 0.34 ADME/T ≤ 10μM

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