UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12222035
12222035
12222036
12222036

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Popular Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(4-pyridyl)pyrrolo[2,3-b]pyridin-1-yl]propan-1-one 1-[(2R,6R)-2,6-dimethylmorpholin…

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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) 1.91 -0.78 -11.93 0 6 0 60 364.449 4 ↓
Lo Low (pH 4.5-6) 1.91 -0.67 -42.13 1 6 1 62 365.457 4 ↓
Lo Low (pH 4.5-6) 1.91 -0.67 -43.99 1 6 1 62 365.457 4 ↓

Analogs

12222036
12222036
12222033
12222033

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(4-pyridyl)pyrrolo[2,3-b]pyridin-1-yl]propan-1-one 1-[(2S,6R)-2,6-dimethylmorpholin…

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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) 1.91 9.06 -11.98 0 6 0 60 364.449 4 ↓
Lo Low (pH 4.5-6) 1.91 9.52 -46.87 1 6 1 62 365.457 4 ↓

Analogs

12222033
12222033
12222035
12222035

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[2-(4-pyridyl)pyrrolo[2,3-b]pyridin-1-yl]propan-1-one 1-[(2S,6S)-2,6-dimethylmorpholin…

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) 1.91 -0.78 -11.72 0 6 0 60 364.449 4 ↓
Lo Low (pH 4.5-6) 1.91 -0.67 -41.62 1 6 1 62 365.457 4 ↓
Lo Low (pH 4.5-6) 1.91 -0.67 -43.83 1 6 1 62 365.457 4 ↓

Parameters Provided:

ring.id = 93621
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 = 93621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93621&filter.purchasability=annotated

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