UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22060223
22060223
22060226
22060226
1532729
1532729

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Popular Name: Lipoic acid Lipoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-6-E Acetylcholinesterase (cluster #6 Of 12), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 0 0.00 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) 2.25 8.4 -47.34 0 2 -1 40 205.324 5 ↓
Lo Low (pH 4.5-6) 2.25 6.42 -9.4 1 2 0 37 206.332 5 ↓

Analogs

1542866
1542866
1542864
1542864

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Popular Name: 8-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)octanoicacid 8-(2,5-dioxo-2,5-dihydro-1h-pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 100 0.58 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 100 0.58 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) 1.59 0.94 -53.26 0 5 -1 79 238.263 8 ↓

Analogs

1846128
1846128
1846129
1846129
1846130
1846130

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Popular Name: Loxoprofen sodium Loxoprofen sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6500 0.40 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 10000 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) 2.79 9.51 -57.39 0 3 -1 57 245.298 4 ↓

Analogs

435
435

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Popular Name: Loxoprofen sodium Loxoprofen sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6500 0.40 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 10000 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) 2.79 9.48 -53.32 0 3 -1 57 245.298 4 ↓

Analogs

435
435

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Popular Name: Loxoprofen sodium Loxoprofen sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6500 0.40 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 10000 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) 2.79 9.51 -54.43 0 3 -1 57 245.298 4 ↓

Analogs

435
435

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Popular Name: Loxoprofen Sodium Loxoprofen Sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6500 0.40 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 10000 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) 2.79 9.48 -51.05 0 3 -1 57 245.298 4 ↓

Analogs

5447612
5447612
12503900
12503900

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Popular Name: Docosahexaenoic Acid Docosahexaenoic Acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 9800 0.29 Binding ≤ 10μM
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 13 0.46 Functional ≤ 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) 5.68 15.87 -44.3 0 2 -1 40 327.488 14 ↓

Analogs

5447613
5447613
13507111
13507111
13507113
13507113
28342223
28342223

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Popular Name: Eicosapentaenoic Acid Eicosapentaenoic Acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 7100 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) 5.40 14.61 -44.22 0 2 -1 40 301.45 13 ↓
Lo Low (pH 4.5-6) 5.40 12.63 -6.05 1 2 0 37 302.458 13 ↓

Parameters Provided:

target.name = PGH2-6-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PGH2-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PGH2-6-E&target.type=B10&filter.purchasability=purchasable

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