UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167833
4167833

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Popular Name: 6-amino-3-(1,3-benzodioxol-5-yl)-4-(5-bromo-2-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(1,3-benzodioxol-5-yl)…

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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) 3.58 3.15 -10.51 3 8 0 115 467.279 3 ↓
Lo Low (pH 4.5-6) 3.58 4.11 -59.05 4 8 1 117 468.287 3 ↓

Analogs

4167831
4167831

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-3-(1,3-benzodioxol-5-yl)-4-(5-bromo-2-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(1,3-benzodioxol-5-yl)…

Find On: PubMed — Wikipedia — Google

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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) 3.58 3.19 -10.53 3 8 0 115 467.279 3 ↓
Lo Low (pH 4.5-6) 3.58 4.1 -59.07 4 8 1 117 468.287 3 ↓

Parameters Provided:

ring.id = 246370
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 = 246370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246370&filter.purchasability=annotated

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