UCSF

ZINC00600753

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 28 Yes

Popular Name: 1-ethyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole 1-ethyl-4-(4-fluorophenyl)-3-(4-…

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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) 4.33 1.02 -12.58 0 4 0 51 412.408 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1058559A1; US5486534; US5580985; US5972986; US5990148; US6025353; US6028072; US6136804; US6136839; WO1996041625A1; WO1999020110A1; WO1999044640A1; WO1999045913A1; WO1999059635A1; WO2000018352A2; WO2000027382A2; WO2000029022A1 IBM Patent Data

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 130 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 130 0.34 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 130 0.34 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% )