UCSF
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Analogs

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Popular Name: (2-methyl-7-oxo-7H-isoxazolo[2,3-a]pyrimidin-5-yl)methyl benzoate (2-methyl-7-oxo-7H-isoxazolo[2,3…

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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) 2.57 9.21 -16.51 0 6 0 74 284.271 4 ↓

Analogs

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Popular Name: (2-methyl-7-oxo-7H-isoxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methylbenzoate (2-methyl-7-oxo-7H-isoxazolo[2,3…

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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) 3.02 9.87 -16.36 0 6 0 74 298.298 4 ↓

Analogs

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Popular Name: (2-methyl-7-oxo-7H-isoxazolo[2,3-a]pyrimidin-5-yl)methyl 2-fluorobenzoate (2-methyl-7-oxo-7H-isoxazolo[2,3…

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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) 2.34 9.23 -19.27 0 6 0 74 302.261 4 ↓

Analogs

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Popular Name: (2-methyl-7-oxo-7H-isoxazolo[2,3-a]pyrimidin-5-yl)methyl 2-methoxybenzoate (2-methyl-7-oxo-7H-isoxazolo[2,3…

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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) 2.66 9.27 -19.52 0 7 0 83 314.297 5 ↓

Analogs

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Popular Name: (2-methyl-7-oxo-7H-isoxazolo[2,3-a]pyrimidin-5-yl)methyl 3-fluorobenzoate (2-methyl-7-oxo-7H-isoxazolo[2,3…

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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) 2.71 9.27 -16.87 0 6 0 74 302.261 4 ↓

Parameters Provided:

ring.id = 91178
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 = 91178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=91178&filter.purchasability=annotated

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