UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(bromomethyl)-3-(2,3-dihydrobenzofuran-5-yl)isoxazole 5-(bromomethyl)-3-(2,3-dihydrobe…

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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) 3.07 6.46 -9.08 0 3 0 35 280.121 2 ↓

Analogs

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Popular Name: [3-(2,3-dihydrobenzofuran-5-yl)isoxazol-5-yl]methanamine [3-(2,3-dihydrobenzofuran-5-yl)i…

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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) 1.54 3.12 -55.4 3 4 1 63 217.248 2 ↓
Hi High (pH 8-9.5) 1.54 2.72 -8.48 2 4 0 61 216.24 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2,3-dihydrobenzofuran-5-yl)isoxazol-5-yl]methanol [3-(2,3-dihydrobenzofuran-5-yl)i…

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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) 1.70 2.38 -11.53 1 4 0 55 217.224 2 ↓

Parameters Provided:

ring.id = 507620
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 = 507620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=507620&filter.purchasability=annotated

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