UCSF

ZINC13683342

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 21 Yes

Popular Name: 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 1-(4-fluorophenyl)-3-(4-methylsu…

Find On: PubMed — Wikipedia — Google

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) 2.32 7.05 -13.55 0 3 0 51 302.326 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX1-2-E Seed Lipoxygenase-1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.47 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 1000 0.40 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.47 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 1000 0.40 Binding ≤ 10μM

Rings

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

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