UCSF
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Analogs

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Popular Name: N-(1,3-dioxoisoindolin-5-yl)cyclopropanecarboxamidine N-(1,3-dioxoisoindolin-5-yl)cycl…

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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) 1.71 2.05 -8.05 3 5 0 88 229.239 2 ↓
Hi High (pH 8-9.5) 1.85 -0.56 -46.58 2 5 -1 91 228.231 2 ↓
Mid Mid (pH 6-8) 1.84 2.51 -38.99 4 5 1 88 230.247 3 ↓

Analogs

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Popular Name: N-(2-methyl-1,3-dioxo-isoindolin-5-yl)cyclopropanecarboxamidine N-(2-methyl-1,3-dioxo-isoindolin…

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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) 1.78 4.44 -8.28 2 5 0 77 243.266 2 ↓
Mid Mid (pH 6-8) 1.91 4.91 -39.02 3 5 1 77 244.274 3 ↓

Parameters Provided:

ring.id = 328273
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 = 328273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=328273&filter.purchasability=annotated

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