UCSF
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Analogs

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Popular Name: 3-(2-methyl-6-propyl-pyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one 3-(2-methyl-6-propyl-pyrimidin-4…

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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) 2.09 7.71 -34.96 2 5 1 59 317.457 3 ↓
Mid Mid (pH 6-8) 2.09 7.38 -11.58 1 5 0 58 316.449 3 ↓

Analogs

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Popular Name: 3-[2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one 3-[2-(dimethylamino)-5,6-dimethy…

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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) 2.51 11.22 -12.43 0 6 0 53 345.491 2 ↓
Lo Low (pH 4.5-6) 2.51 11.53 -33.72 1 6 1 54 346.499 2 ↓
Lo Low (pH 4.5-6) 2.51 11.54 -33.32 1 6 1 54 346.499 2 ↓

Parameters Provided:

ring.id = 539307
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 = 539307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=539307&filter.purchasability=annotated

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