UCSF

ZINC00838698

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 25 Yes

Popular Name: 7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-thia-5,8-diazabicyclo[3.3.0]octa-3,6,8-triene 7-(4-fluorophenyl)-6-(4-methylsu…

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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) 3.42 -1.77 -17.2 0 4 0 51 372.446 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.44 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.44 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)

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