UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15004
15004

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Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-methylsulfanyl-oxazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

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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 6400 0.30 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 540 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 540 0.37 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6400 0.30 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 1600 0.34 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 540 0.37 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) 5.16 5.41 -10.4 1 4 0 63 347.48 4 ↓

Analogs

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Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-(methoxyamino)oxazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

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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 7300 0.29 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 790 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 790 0.34 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 7300 0.29 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 790 0.34 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) 4.38 3.6 -14.29 2 6 0 85 346.427 5 ↓

Analogs

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Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-(ethoxyamino)oxazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

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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 3500 0.29 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 650 0.33 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3500 0.29 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 650 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) 4.76 4.54 -13.83 2 6 0 85 360.454 6 ↓

Analogs

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Popular Name: (5Z)-2-(allyloxyamino)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]oxazol-4-one (5Z)-2-(allyloxyamino)-5-[(3,5-d…

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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 4000 0.28 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1900 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 4000 0.28 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 1900 0.30 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) 5.03 5.11 -13.9 2 6 0 85 372.465 7 ↓

Parameters Provided:

ring.id = 227918
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 = 227918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=227918&filter.purchasability=annotated

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