UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11820665
11820665
15066494
15066494
15066495
15066495

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Popular Name: 6-[(3R)-3-(2-pyridylmethoxy)-1-piperidyl]-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(3R)-3-(2-pyridylmethoxy)-1-p…

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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) 2.14 -1.83 -10.66 0 9 0 93 381.44 5 ↓
Lo Low (pH 4.5-6) 2.14 -1.77 -40.05 1 9 1 95 382.448 5 ↓

Analogs

15066494
15066494
15066495
15066495
11820664
11820664

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-(2-pyridylmethoxy)-1-piperidyl]-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-e]pyrazine 6-[(3S)-3-(2-pyridylmethoxy)-1-p…

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) 2.14 -2.53 -8.8 0 9 0 93 381.44 5 ↓
Lo Low (pH 4.5-6) 2.14 -2.47 -38.58 1 9 1 95 382.448 5 ↓

Parameters Provided:

ring.id = 53522
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 = 53522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=53522&filter.purchasability=annotated

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