UCSF

ZINC01687273

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 27 Yes

Popular Name: Diffractaic acid Diffractaic acid

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CAS Number: 436-32-8

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) 4.30 7.88 -57.17 1 7 -1 105 373.381 6 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Analgesic IBScreen Bioactives
biological_source Isol. from Usnea diffracta, Usnea longisima and Alectoria ochroleuca ZereneX Building Blocks
mechanism Non-redox inhibitors of leukotriene B4 biosynthesis and HaCaT cell growth IBScreen Bioactives
Therapy possible analgesic SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100751-1-O PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other Other 8000 0.26 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 2600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80901 Z80901 HaCaT (Keratinocytes) 2600 0.29 Functional ≤ 10μM
Z100751 Z100751 PMNL (Polymorphonuclear Leukocytes) 8000 0.26 Functional ≤ 10μM

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