UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32008014
32008014
32103533
32103533
15216
15216

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one 3-(4-methoxyphenyl)-2-(3,4,5-tri…

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) 2.77 8.97 -14.79 0 5 0 54 354.402 6 ↓

Analogs

34549512
34549512

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(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
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 500 0.38 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 19 0.47 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3700 0.33 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 19 0.47 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 8.07 -17.85 0 3 0 51 330.38 3 ↓

Analogs

21307
21307

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylsulfonylphenyl)-2-phenyl-cyclopent-2-en-1-one 3-(4-methylsulfonylphenyl)-2-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 4100 0.34 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 190 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 11 0.51 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3100 0.35 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 11 0.51 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) 1.95 8.02 -17.56 0 3 0 51 312.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(3-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
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6600 0.32 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.48 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6600 0.32 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.48 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 8.08 -18.6 0 3 0 51 330.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(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
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 210 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1700 0.34 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.46 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) 2.20 8.13 -19.3 0 3 0 51 348.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(3,5-dichlorophenyl)-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
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9200 0.29 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 280 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 9200 0.29 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 14 0.46 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) 3.23 9.03 -17.06 0 3 0 51 381.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloro-4-fluoro-phenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(3-chloro-4-fluoro-phenyl)-3-(…

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 300 0.38 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 300 0.38 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 9 0.47 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 300 0.38 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 9 0.47 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) 2.72 8.58 -18.36 0 3 0 51 364.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-fluoro-phenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(4-chloro-3-fluoro-phenyl)-3-(…

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 700 0.36 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 150 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 100 0.41 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 15 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 100 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 15 0.46 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) 2.72 8.58 -18.6 0 3 0 51 364.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylsulfonylphenyl)-2-(3,4,5-trichlorophenyl)cyclopent-2-en-1-one 3-(4-methylsulfonylphenyl)-2-(3,…

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 2500 0.31 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 930 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 6 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 2500 0.31 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 6 0.46 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) 3.84 9.45 -17.88 0 3 0 51 415.725 3 ↓

Analogs

38733529
38733529

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-4-(3-chloro-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-yl] [(1R)-4-(3-chloro-4-methoxy-phen…

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) 3.16 10.02 -20.4 0 7 0 80 446.883 8 ↓

Analogs

38733526
38733526

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-4-(3-chloro-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-yl] [(1S)-4-(3-chloro-4-methoxy-phen…

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) 3.16 10.02 -20.64 0 7 0 80 446.883 8 ↓

Parameters Provided:

ring.id = 148731
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 = 148731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=148731&filter.purchasability=annotated

Embed Link to Results