UCSF

ZINC44430305

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 39 No

Popular Name: [acetoxy-butanoyloxy-hydroxy-dimethyl-(3-methylenepent-4-enyl)BLAHyl] [acetoxy-butanoyloxy-hydroxy-dim…

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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) 6.29 15.17 -17.8 1 8 0 108 546.701 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 1500 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1500 0.21 Functional ≤ 10μM

Rings

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

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