UCSF

ZINC03794516

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 Yes

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) 3.59 9.26 -20.38 1 4 0 59 393.899 4
Mid Mid (pH 6-8) 3.59 -2.62 -48.65 2 4 1 59 394.907 4
Mid Mid (pH 6-8) 3.59 -2.53 -47.67 2 4 1 59 394.907 4
Mid Mid (pH 6-8) 3.59 9.15 -21.84 1 4 0 59 393.899 4
Lo Low (pH 4.5-6) 3.59 -2.42 -101.95 3 4 2 61 395.915 4
Lo Low (pH 4.5-6) 3.59 9.69 -43.69 2 4 1 60 394.907 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0623126A1; EP0889887A1; US5656644; US5686455; US5916891; WO1993014081A1; WO1997035855A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 80 0.37 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 80 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 80 0.37 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 80 0.37 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% )