UCSF

ZINC59544387

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2011 26 No

Popular Name: (E)-1-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]prop-2-en-1-one (E)-1-[4-[[(2R)-oxiran-2-yl]meth…

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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) 3.59 6.57 -15.31 0 5 0 61 352.386 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 7270 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3870 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 7270 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3870 0.29 Functional ≤ 10μM

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