UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aS,6aR)-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrro (3aS,6aR)-5-[(5-methyl-1,2,4-oxa…

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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) -0.46 2.36 -56.41 1 9 1 85 352.415 6 ↓
Hi High (pH 8-9.5) -0.46 -0.1 -16.82 0 9 0 84 351.407 6 ↓
Mid Mid (pH 6-8) -0.46 4.62 -109.79 2 9 2 87 353.423 6 ↓

Analogs

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Popular Name: (3aS,6aR)-5-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyr (3aS,6aR)-5-[(5-isobutyl-1,2,4-o…

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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) 0.86 4.42 -55.95 1 9 1 85 394.496 8 ↓
Lo Low (pH 4.5-6) 0.86 6.68 -109.66 2 9 2 87 395.504 8 ↓

Parameters Provided:

ring.id = 539358
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 = 539358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=539358&filter.purchasability=annotated

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