UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-1-allylpyrrolidin-2-yl]-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl] [(2R)-1-allylpyrrolidin-2-yl]-[3…

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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) 2.38 8.62 -48.52 1 7 1 69 382.44 4 ↓
Hi High (pH 8-9.5) 2.38 6.53 -16.13 0 7 0 68 381.432 4 ↓

Analogs

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Popular Name: [(2S)-1-allylpyrrolidin-2-yl]-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl] [(2S)-1-allylpyrrolidin-2-yl]-[3…

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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) 2.38 8.43 -47.89 1 7 1 69 382.44 4 ↓
Hi High (pH 8-9.5) 2.38 6.51 -16.25 0 7 0 68 381.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-[(2S)-1-isopropylpyrrolidin-2 [3-(1,3-benzodioxol-5-yl)-6,7-di…

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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) 2.41 8.7 -48.68 1 7 1 69 384.456 3 ↓
Hi High (pH 8-9.5) 2.41 6.4 -13.07 0 7 0 68 383.448 3 ↓

Parameters Provided:

ring.id = 590194
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 = 590194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590194&filter.purchasability=annotated

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