UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-pyrimidin-2-amine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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 6.12 -10.78 2 5 0 70 257.293 1 ↓
Lo Low (pH 4.5-6) 1.71 6.5 -31.7 3 5 1 72 258.301 1 ↓
Lo Low (pH 4.5-6) 1.71 6.55 -35.2 3 5 1 72 258.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-amine 6-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.29 4.89 -10.31 2 5 0 70 243.266 1 ↓
Lo Low (pH 4.5-6) 1.29 5.25 -34.9 3 5 1 72 244.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-pyrimidin-4-amine 6-(3,4-dihydro-2H-1,5-benzodioxe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.38 4.84 -10.61 2 5 0 70 257.293 1 ↓
Mid Mid (pH 6-8) 1.38 5.18 -32.05 3 5 1 72 258.301 1 ↓

Parameters Provided:

ring.id = 26821
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 = 26821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=26821&filter.purchasability=annotated

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