UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aS,6aR)-5-(2,5-dimethylpyrimidin-4-yl)-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]ox (3aS,6aR)-5-(2,5-dimethylpyrimid…

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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) 0.48 6.23 -48.87 1 8 1 72 362.454 5 ↓
Mid Mid (pH 6-8) 0.48 8.06 -56.83 1 8 1 72 362.454 5 ↓
Mid Mid (pH 6-8) 0.48 8.5 -96.38 2 8 2 73 363.462 5 ↓

Analogs

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Popular Name: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4 (3aS,6aR)-5-[6-(dimethylamino)py…

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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) 0.41 6.43 -17.23 0 9 0 74 376.461 6 ↓
Mid Mid (pH 6-8) 0.41 8.68 -53.75 1 9 1 75 377.469 6 ↓
Lo Low (pH 4.5-6) 0.41 9.11 -95.84 2 9 2 77 378.477 6 ↓

Parameters Provided:

ring.id = 66514
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 = 66514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66514&filter.purchasability=annotated

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