UCSF

ZINC64532150

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 No

Popular Name: (E)-1-(4-methylsulfonylphenyl)-2,3-diphenyl-prop-2-en-1-one (E)-1-(4-methylsulfonylphenyl)-2…

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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) 4.02 9.73 -13.8 0 3 0 51 362.45 5 ↓

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 110 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 110 0.37 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 110 0.37 Binding ≤ 10μM

Rings

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

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