UCSF

ZINC13411200

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 21 No

Popular Name: (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-3a,7a-dihydro-3H-benzofuran-2,5-dione (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-…

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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) 1.29 8.23 -14.45 1 4 0 64 282.295 2 ↓
Mid Mid (pH 6-8) 0.70 9.07 -28.88 0 4 0 60 282.295 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 1800 0.38 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1800 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 1800 0.38 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1800 0.38 Functional ≤ 10μM

Rings

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

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