UCSF

ZINC13341034

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2008 24 No

Popular Name: 4-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 4-[(3R,5S)-3,5-dihydroxy-7-(4-hy…

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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) 2.49 0.53 -11.44 5 5 0 101 332.396 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 3130 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 3130 0.32 Functional ≤ 10μM

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

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