UCSF

ZINC01529186

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 24 No

Popular Name: Docebenone Docebenone

Find On: PubMed — Wikipedia — Google

CAS Number: 80809-81-0

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) 4.69 1.88 -12.03 1 3 0 54 326.436 6 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP1707216; EP1769797 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 6), Eukaryotic Eukaryotes 32 0.44 Binding ≤ 10μM
LOX5-7-E Arachidonate 5-lipoxygenase (cluster #7 Of 7), Eukaryotic Eukaryotes 90 0.41 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 80 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_MOUSE P48999 Arachidonate 5-lipoxygenase, Mouse 32 0.44 Binding ≤ 1μM
LOX5_MOUSE P48999 Arachidonate 5-lipoxygenase, Mouse 32 0.44 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 2000 0.33 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 90 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.32 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 80 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)

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

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