UCSF
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Analogs

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Popular Name: 7-(4-cyclopentylpyrimidin-2-yl)-1-oxa-7-azaspiro[3.5]nonane 7-(4-cyclopentylpyrimidin-2-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) 3.17 9.41 -6.29 0 4 0 38 273.38 2 ↓

Analogs

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Popular Name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxami N-[(5-isopropyl-1,2,4-oxadiazol-…

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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) 1.45 4.35 -11 1 8 0 93 371.441 5 ↓
Lo Low (pH 4.5-6) 1.45 4.67 -36.33 2 8 1 95 372.449 5 ↓

Analogs

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Popular Name: 6-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[3-(2-pyridyl)propyl]pyridine-3-carboxamide 6-(1-oxa-7-azaspiro[3.5]nonan-7-…

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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) 1.82 7.45 -11.83 1 6 0 67 366.465 6 ↓
Lo Low (pH 4.5-6) 1.82 7.79 -40.67 2 6 1 69 367.473 6 ↓

Parameters Provided:

ring.id = 29150
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 = 29150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=29150&filter.purchasability=annotated

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