UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 4-[(2-methyl-7-oxo-isoxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-2-(o-tolyl)-6H-pyrazolo[5,1-f][1,3 4-[(2-methyl-7-oxo-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) 3.20 10.67 -21.09 1 9 0 111 420.454 4 ↓

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-[(2-methyl-7-oxo-isoxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-6H-pyrazolo[1,5 2-(2-chlorophenyl)-4-[(2-methyl-…

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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) 3.43 10.43 -23.48 1 9 0 111 440.872 4 ↓

Analogs

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Popular Name: 2-(2-fluorophenyl)-4-[(2-methyl-7-oxo-isoxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-6H-pyrazolo[1,5 2-(2-fluorophenyl)-4-[(2-methyl-…

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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) 2.92 9.74 -24.91 1 9 0 111 424.417 4 ↓

Parameters Provided:

ring.id = 90102
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 = 90102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=90102&filter.purchasability=annotated

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