UCSF
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Analogs

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Popular Name: 4-[2-oxo-2-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]-1,2-dihydropyridazine-3,6-dione 4-[2-oxo-2-[(4R)-spiro[azepane-4…

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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) 2.21 3.71 -48.7 1 7 -1 98 366.397 2 ↓
Mid Mid (pH 6-8) 2.21 3.65 -48.82 1 7 -1 98 366.397 2 ↓
Lo Low (pH 4.5-6) 2.21 2.98 -15.54 2 7 0 96 367.405 2 ↓

Analogs

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Popular Name: 4-[2-oxo-2-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]ethyl]-1,2-dihydropyridazine-3,6-dione 4-[2-oxo-2-[(4S)-spiro[azepane-4…

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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) 2.21 3.9 -49.18 1 7 -1 98 366.397 2 ↓
Mid Mid (pH 6-8) 2.21 3.84 -49.55 1 7 -1 98 366.397 2 ↓
Lo Low (pH 4.5-6) 2.21 3.17 -16.77 2 7 0 96 367.405 2 ↓

Parameters Provided:

ring.id = 565141
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 = 565141 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565141&filter.purchasability=annotated

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