UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aS,6aR)-5-(1H-imidazol-2-ylmethyl)-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol (3aS,6aR)-5-(1H-imidazol-2-ylmet…

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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) -0.44 1.86 -43.56 2 8 1 75 336.416 6 ↓
Hi High (pH 8-9.5) -0.44 1.3 -16.55 1 8 0 74 335.408 6 ↓
Mid Mid (pH 6-8) -0.44 4.12 -89.99 3 8 2 76 337.424 6 ↓

Analogs

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Popular Name: (3aS,6aR)-5-[(1-ethylimidazol-2-yl)methyl]-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d] (3aS,6aR)-5-[(1-ethylimidazol-2-…

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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) 0.00 4.37 -41.32 1 8 1 64 364.47 7 ↓
Hi High (pH 8-9.5) 0.00 3.8 -17.05 0 8 0 63 363.462 7 ↓
Mid Mid (pH 6-8) 0.00 6.63 -87.76 2 8 2 66 365.478 7 ↓

Parameters Provided:

ring.id = 530573
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 = 530573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=530573&filter.purchasability=annotated

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