UCSF
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Analogs

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Popular Name: 3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-pyridazin-6-one 3-[(8aR)-3,4,6,7,8,8a-hexahydro-…

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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) 0.10 1.53 -54.83 1 6 0 74 248.286 1 ↓
Mid Mid (pH 6-8) 0.10 -0.64 -39.68 0 6 -1 72 247.278 1 ↓
Lo Low (pH 4.5-6) -0.36 3.36 -43.08 2 6 1 70 249.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-pyridazin-6-one 3-[(8aS)-3,4,6,7,8,8a-hexahydro-…

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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) 0.10 1.47 -54.34 1 6 0 74 248.286 1 ↓
Mid Mid (pH 6-8) 0.10 -0.75 -39.79 0 6 -1 72 247.278 1 ↓
Lo Low (pH 4.5-6) -0.36 3.32 -42.95 2 6 1 70 249.294 1 ↓

Parameters Provided:

ring.id = 574648
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 = 574648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=574648&filter.purchasability=annotated

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