UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine 6-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.02 4.09 -10.12 2 5 0 70 229.239 1 ↓
Lo Low (pH 4.5-6) 1.02 4.47 -33.08 3 5 1 72 230.247 1 ↓

Analogs

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Popular Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-pyrimidin-4-amine 6-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.11 4.04 -10.49 2 5 0 70 243.266 1 ↓
Mid Mid (pH 6-8) 1.11 4.39 -30.32 3 5 1 72 244.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxylic 6-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.22 5.9 -48.57 0 6 -1 84 257.225 2 ↓

Analogs

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Popular Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine 4-(2,3-dihydro-1,4-benzodioxin-6…

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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) 3.01 6.57 -12.1 0 4 0 44 310.275 2 ↓

Parameters Provided:

ring.id = 30599
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 = 30599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30599&filter.purchasability=annotated

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