UCSF

ZINC00598193

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Substance Information

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

Popular Name: DG-031 DG-031

Find On: PubMed — Wikipedia — Google

CAS Number: 128253-31-6

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) 5.14 11.72 -52.55 0 4 -1 62 360.433 6 ↓
Lo Low (pH 4.5-6) 5.14 11.99 -61.9 1 4 0 63 361.441 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 60 0.37 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 220 0.35 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 26 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 60 0.37 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 220 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 26 0.39 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% )