UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23358788
23358788
20202450
20202450
20202453
20202453

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR)-2-[[3-(1,3-benzodioxol-5-yl)-1-benzyl-pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1 (8aR)-2-[[3-(1,3-benzodioxol-5-y…

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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) 3.56 10.8 -40.16 1 6 1 44 417.533 5 ↓
Hi High (pH 8-9.5) 3.56 8.65 -11.25 0 6 0 43 416.525 5 ↓

Analogs

23358786
23358786

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS)-2-[[3-(1,3-benzodioxol-5-yl)-1-benzyl-pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1 (8aS)-2-[[3-(1,3-benzodioxol-5-y…

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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) 3.56 12.25 -45.65 1 6 1 44 417.533 5 ↓
Hi High (pH 8-9.5) 3.56 10.02 -10.01 0 6 0 43 416.525 5 ↓

Parameters Provided:

ring.id = 138783
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 = 138783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138783&filter.purchasability=annotated

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