UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(2,3-dihydro-1,4-benzodioxin-8-yl)-4H-1,2,4-triazol-3-amine 5-(2,3-dihydro-1,4-benzodioxin-8…

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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) 0.99 4.39 -11.93 3 6 0 86 218.216 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methyl-1H-1,2,4-triazole 5-(2,3-dihydro-1,4-benzodioxin-5…

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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) 1.28 4.72 -10.84 1 5 0 60 217.228 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2,3-dihydro-1,4-benzodioxin-8-yl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(2,3-dihydro-1,4-benzodiox…

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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) 1.35 5.85 -45.59 1 7 -1 100 292.296 4 ↓
Hi High (pH 8-9.5) 1.35 5.65 -109.2 0 7 -2 98 291.288 4 ↓

Parameters Provided:

ring.id = 88473
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 = 88473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88473&filter.purchasability=annotated

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