UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[4-(4-decoxyphenyl)-2-oxo-butoxy]benzoic 3-[4-(4-decoxyphenyl)-2-oxo-buto…

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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 690 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 690 0.27 Binding ≤ 1μM
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 2000 0.25 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) 7.90 17.36 -60.67 0 5 -1 76 439.572 17 ↓

Analogs

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Popular Name: 1-phenoxy-4-phenyl-butan-2-one 1-phenoxy-4-phenyl-butan-2-one

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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) 3.49 10.3 -9.9 0 2 0 26 240.302 6 ↓

Parameters Provided:

ring.id = 68923
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 = 68923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68923&filter.purchasability=annotated

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