UCSF

ZINC12352313

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 18 Yes

Popular Name: 5-Methyl-3,4-diphenylisoxazole 5-Methyl-3,4-diphenylisoxazole

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CAS Numbers: 37928-17-9 , [37928-17-9]

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) 4.04 3.11 -6.94 0 2 0 26 235.286 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.55 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 2490 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 90 0.55 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 90 0.55 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2490 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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