UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[4-(4-benzylanilino)-6-chloro-pyrimidin-2-yl]sulfanyl-2-(1-naphthyl)acetic (2S)-2-[4-(4-benzylanilino)-6-ch…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.25 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.25 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2200 0.22 Binding ≤ 10μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 1500 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) 8.45 18.41 -61.93 1 5 -1 78 511.026 8 ↓

Analogs

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Popular Name: (2R)-2-[4-(4-benzylanilino)-6-chloro-pyrimidin-2-yl]sulfanyl-2-(1-naphthyl)acetic (2R)-2-[4-(4-benzylanilino)-6-ch…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.25 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.25 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2200 0.22 Binding ≤ 10μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 1500 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) 8.45 18.67 -61.52 1 5 -1 78 511.026 8 ↓

Parameters Provided:

ring.id = 476556
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 = 476556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=476556&filter.purchasability=annotated

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