UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49070002
49070002
49070004
49070004
27932543
27932543
27932549
27932549
6809375
6809375

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR)-N-(4-acetylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (8aR)-N-(4-acetylphenyl)-3,4,6,7…

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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) 1.87 7.73 -50.89 2 5 1 54 288.371 2 ↓
Mid Mid (pH 6-8) 1.87 5.53 -14.67 1 5 0 53 287.363 2 ↓

Analogs

49070002
49070002
49070004
49070004
27932543
27932543
27932549
27932549
6809375
6809375

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS)-N-(4-acetylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (8aS)-N-(4-acetylphenyl)-3,4,6,7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.87 7.71 -50.92 2 5 1 54 288.371 2 ↓
Mid Mid (pH 6-8) 1.87 5.39 -14.64 1 5 0 53 287.363 2 ↓

Parameters Provided:

ring.id = 571025
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 = 571025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571025&filter.purchasability=annotated

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