UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012894 DNC012894

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1000 0.42 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1000 0.42 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 10000 0.35 Binding ≤ 10μM

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) 2.15 6.98 -15.09 0 3 0 51 284.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.60 7.65 -14.92 0 3 0 51 298.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 0.33 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.33 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3200 0.33 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 1000 0.37 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 3200 0.33 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3200 0.33 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 1000 0.37 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3200 0.33 Binding ≤ 10μM

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) 3.46 9.2 -14.64 0 3 0 51 326.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.31 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 4500 0.31 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 10000 0.29 Binding ≤ 10μM

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 9.98 -14.13 0 3 0 51 340.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 360 0.39 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 320 0.40 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9200 0.31 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 320 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 320 0.40 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 320 0.40 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 360 0.39 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 320 0.40 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 9200 0.31 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 320 0.40 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 360 0.39 Binding ≤ 10μM

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) 3.67 8.9 -14.04 0 3 0 51 326.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one 3-(4-methylsulfonylphenyl)-1-[4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 3100 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3100 0.32 Binding ≤ 10μM

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) 3.05 7.98 -14.04 0 3 0 51 352.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 1-(3,4-difluorophenyl)-3-(4-meth…

Find On: PubMed — Wikipedia — Google

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 400 0.41 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 3100 0.35 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 400 0.41 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 500 0.40 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 400 0.41 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 400 0.41 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3100 0.35 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 500 0.40 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3200 0.35 Binding ≤ 10μM

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) 2.41 7.1 -15.49 0 3 0 51 320.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3500 0.35 Binding ≤ 10μM

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) 2.21 6.29 -15.62 0 4 0 60 314.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 320 0.43 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 300 0.43 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.43 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 300 0.43 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3500 0.36 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 10000 0.33 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.43 Binding ≤ 10μM

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) 1.68 4.15 -15.67 1 4 0 71 300.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 9000 0.32 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.32 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 9000 0.32 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 10000 0.32 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 9000 0.32 Binding ≤ 10μM

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) 2.19 6.28 -16.79 0 4 0 60 314.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 500 0.42 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 300 0.43 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.43 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 300 0.43 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.43 Binding ≤ 10μM

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) 1.65 4.12 -16.92 1 4 0 71 300.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 1-(3,4-dimethoxyphenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3300 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 1000 0.35 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 1000 0.35 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3300 0.32 Binding ≤ 10μM

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) 1.80 6.2 -17.61 0 5 0 70 344.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylsulfonylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one 3-(4-methylsulfonylphenyl)-1-(3,…

Find On: PubMed — Wikipedia — Google

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 7000 0.28 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 7000 0.28 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 7000 0.28 Binding ≤ 10μM

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) 1.79 6.12 -17.64 0 6 0 79 374.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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 5000 0.31 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 540 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 540 0.37 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 540 0.37 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 5000 0.31 Binding ≤ 10μM

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) 2.33 7.65 -16.84 0 5 0 78 342.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-hydroxy-3-methoxy-phenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 1-(4-hydroxy-3-methoxy-phenyl)-3…

Find On: PubMed — Wikipedia — Google

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 100 0.43 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 1100 0.36 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
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 100 0.43 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1100 0.36 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 3000 0.34 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 100 0.43 Binding ≤ 10μM

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) 1.49 4.14 -17.12 1 5 0 81 330.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-hydroxy-4-methoxy-phenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 1-(3-hydroxy-4-methoxy-phenyl)-3…

Find On: PubMed — Wikipedia — Google

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 300 0.40 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 3200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1000 0.37 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.40 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1000 0.37 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 3200 0.33 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 300 0.40 Binding ≤ 10μM

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) 1.49 4.14 -17.87 1 5 0 81 330.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 6200 0.32 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 250 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 250 0.40 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 6200 0.32 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 250 0.40 Binding ≤ 10μM

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) 2.11 7.65 -16.23 0 6 0 97 329.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 360 0.41 Binding ≤ 10μM
O49150-2-E 5-lipoxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 320 0.41 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 9200 0.32 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 320 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 320 0.41 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 320 0.41 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 360 0.41 Binding ≤ 1μM
O49150_SOLTU O49150 5-lipoxygenase, Soltu 320 0.41 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 9200 0.32 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 320 0.41 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 360 0.41 Binding ≤ 10μM

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) 2.59 8 -14.25 0 3 0 51 330.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one 1,3-bis(4-methylsulfonylphenyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 4.52 -22.15 0 5 0 85 362.428 3 ↓

Parameters Provided:

ring.id = 225919
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 225919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225919&filter.purchasability=annotated

Embed Link to Results