UCSF

ZINC26383047

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 20 Yes

Popular Name: 3-(3-imidazol-1-ylpropyl)-1H-quinazoline-2,4-dione 3-(3-imidazol-1-ylpropyl)-1H-qui…

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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) 0.65 7.37 -14.95 1 6 0 73 270.292 4 ↓
Hi High (pH 8-9.5) 1.11 6.24 -40.87 0 6 -1 76 269.284 4 ↓
Mid Mid (pH 6-8) 0.65 7.85 -37.36 2 6 1 74 271.3 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 600 0.44 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 600 0.44 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% )