UCSF

ZINC42803835

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 4th, 2010 41 No

Popular Name: 4,6-O-Benzylide-beta-D-glucopyranosidepodophyllotoxin; 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one (5R-(5alpha,5abeta,8aalpha,9alpha))-; Furo(3',4':6,7)naphtho(2,3-d)-1,3-d 4,6-O-Benzylide-beta-D-glucopyra…

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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) -0.25 -1.61 -18.17 4 13 0 172 576.551 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 9250 0.17 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 6650 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 6650 0.18 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 9250 0.17 Functional ≤ 10μM

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