UCSF

ZINC13796274

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 No

Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-(ethoxyamino)oxazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

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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) 4.76 4.54 -13.83 2 6 0 85 360.454 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3500 0.29 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 650 0.33 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3500 0.29 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 650 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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