UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6S)-N'-cyclopentyl-5,6-dimethyl…

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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) 0.32 5.06 -25.44 2 10 0 117 444.536 7 ↓

Analogs

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Popular Name: (6R)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6R)-N'-cyclopentyl-5,6-dimethyl…

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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) 0.32 5.5 -21.38 2 10 0 117 444.536 7 ↓

Analogs

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Popular Name: (6S)-N'-cyclopentyl-5-ethyl-6-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyra (6S)-N'-cyclopentyl-5-ethyl-6-me…

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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) 0.70 5.59 -20.25 2 10 0 117 458.563 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5-ethyl-6-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyra (6R)-N'-cyclopentyl-5-ethyl-6-me…

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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) 0.70 6.31 -21.53 2 10 0 117 458.563 8 ↓

Parameters Provided:

ring.id = 86140
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 = 86140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86140&filter.purchasability=annotated

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