UCSF

ZINC13683400

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 No

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

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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) 2.09 7.65 -20.22 0 6 0 97 329.333 3 ↓

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 3500 0.33 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 2000 0.35 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 3000 0.34 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3500 0.33 Binding ≤ 10μM

Rings

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

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