UCSF

ZINC49881782

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 24 No

Popular Name: (E)-1-(3,4-dihydroxyphenyl)pentadec-1-en-3-one (E)-1-(3,4-dihydroxyphenyl)penta…

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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) 6.85 10.02 -10.11 2 3 0 58 332.484 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-9-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other Other 61 0.42 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 2), Other Other 1473 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 60.79 0.42 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 1473 0.34 ADME/T ≤ 10μM

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