UCSF

ZINC13683338

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

Popular Name: 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile 4-[3-(4-methylsulfonylphenyl)pro…

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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) 1.91 7.37 -16.45 0 4 0 75 309.346 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 3200 0.35 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 1000 0.38 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 1000 0.38 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 1000 0.38 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 1000 0.38 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 1000 0.38 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 1000 0.38 Binding ≤ 10μM

Rings

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

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