UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36165729
36165729
36165726
36165726

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrazol-4-yl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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 4.31 -42.16 2 5 1 53 235.311 1 ↓
Mid Mid (pH 6-8) 0.00 2.07 -8.77 1 5 0 52 234.303 1 ↓

Analogs

36165729
36165729
36165726
36165726

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrazol-4-yl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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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 4.33 -41.09 2 5 1 53 235.311 1 ↓
Mid Mid (pH 6-8) 0.00 2.08 -8.47 1 5 0 52 234.303 1 ↓

Analogs

36165738
36165738
36165735
36165735

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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 5.73 -43.78 2 5 1 53 263.365 1 ↓
Mid Mid (pH 6-8) 0.44 3.48 -8.8 1 5 0 52 262.357 1 ↓

Analogs

36165738
36165738
36165735
36165735

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 0.44 5.76 -42.78 2 5 1 53 263.365 1 ↓
Mid Mid (pH 6-8) 0.44 3.5 -8.86 1 5 0 52 262.357 1 ↓

Parameters Provided:

ring.id = 583145
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 = 583145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=583145&filter.purchasability=annotated

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