UCSF

ZINC29038900

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 21 Yes

Popular Name: 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)urea 1-(4-fluorophenyl)-3-(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) 2.18 3.27 -22.95 2 5 0 75 308.334 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 130 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 130 0.46 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 130 0.46 Binding ≤ 10μM

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

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