UCSF

ZINC03814545

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 29 No

Popular Name: 2,2,2-trifluoro-1-{1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone 2,2,2-trifluoro-1-{1-(4-fluoroph…

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CAS Number: 189501-17-5

Other Names:

MFCD02082582

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) 3.50 2.04 -13.29 0 4 0 56 425.403 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 208 - 210 KeyOrganics

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 120 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 120 0.33 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 120 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)

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

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