UCSF

ZINC00007872

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 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) 3.23 -3.73 -8.97 2 4 0 58 285.372 3

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 7), Eukaryotic Eukaryotes 100 0.49 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 100 0.49 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 4400 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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