UCSF
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Analogs

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Popular Name: 2-[3-[3-[(4-decoxyphenyl)methoxy]-2-oxo-propoxy]phenyl]acetic 2-[3-[3-[(4-decoxyphenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24B-1-E Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 660 0.25 Binding ≤ 1μM
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 3300 0.23 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) 6.67 17.42 -61.9 0 6 -1 85 469.598 19 ↓

Analogs

39045476
39045476

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Popular Name: 4-[[3-(4-decoxyphenoxy)-2-oxo-propoxy]methyl]benzoic 4-[[3-(4-decoxyphenoxy)-2-oxo-pr…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24B-1-E Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 40 0.31 Binding ≤ 1μM
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 40 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) 7.18 16.63 -63.86 0 6 -1 85 455.571 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-(4-decoxyphenoxy)-2-oxo-propoxy]methyl]benzoic 3-[[3-(4-decoxyphenoxy)-2-oxo-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24B-1-E Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 150 0.29 Binding ≤ 1μM
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 150 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) 7.16 16.62 -64.77 0 6 -1 85 455.571 18 ↓

Parameters Provided:

ring.id = 68921
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 = 68921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68921&filter.purchasability=annotated

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