UCSF

ZINC40875460

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 27 No

Popular Name: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (E)-1-[2,4-dihydroxy-6-methoxy-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) 4.31 1.77 -13.21 4 6 0 107 370.401 6 ↓
Hi High (pH 8-9.5) 4.31 2.54 -47.27 3 6 -1 110 369.393 6 ↓
Hi High (pH 8-9.5) 4.31 2.55 -54.68 3 6 -1 110 369.393 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 2500 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2500 0.29 Functional ≤ 10μM

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