UCSF
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Analogs

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Popular Name: 3,6-diphenyl-5H-isoxazolo[4,5-c]pyridin-4-one 3,6-diphenyl-5H-isoxazolo[4,5-c]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR4A2-1-E Nuclear Receptor Subfamily 4 Group A Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.45 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) 3.64 7.97 -11.53 1 4 0 59 288.306 2 ↓
Hi High (pH 8-9.5) 4.10 6.35 -48.08 0 4 -1 62 287.298 2 ↓

Analogs

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Popular Name: 6-(4-((dimethylamino)methyl)phenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one; 64769-68-2; nsc339908 6-(4-((dimethylamino)methyl)phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR4A2-1-E Nuclear Receptor Subfamily 4 Group A Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 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) 3.52 11.46 -52.22 1 5 1 52 360.437 4 ↓

Parameters Provided:

annotation.name = NR4A2_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NR4A2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=NR4A2_HUMAN&filter.purchasability=purchasable

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