UCSF

ZINC04810567

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 19 No

Popular Name: 2-(3-imidazol-1-ylpropyl)isoindoline-1,3-dione 2-(3-imidazol-1-ylpropyl)isoindo…

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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) 1.48 8.63 -36 1 5 1 58 256.285 4 ↓
Mid Mid (pH 6-8) 1.48 8.11 -13.54 0 5 0 57 255.277 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 5000 0.39 Binding ≤ 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.