UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21781176
21781176

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Popular Name: (6S)-N'-cyclopentyl-5-ethyl-6-methyl-N-(2-morpholinoethyl)-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dica (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) 0.55 2.22 -14.91 2 10 0 109 446.552 7 ↓
Mid Mid (pH 6-8) 0.55 4.57 -50.52 3 10 1 110 447.56 7 ↓

Analogs

21781176
21781176

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5-ethyl-6-methyl-N-(2-morpholinoethyl)-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dica (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) 0.55 2.95 -16.4 2 10 0 109 446.552 7 ↓
Mid Mid (pH 6-8) 0.55 5.3 -52.3 3 10 1 110 447.56 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-6-methyl-N-(2-morpholinoethyl)-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dic (6S)-N'-cyclopentyl-6-methyl-N-(…

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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) 1.05 2.9 -14.48 2 10 0 109 460.579 8 ↓
Mid Mid (pH 6-8) 1.05 5.25 -50.29 3 10 1 110 461.587 8 ↓

Analogs

21781176
21781176

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-6-methyl-N-(2-morpholinoethyl)-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dic (6R)-N'-cyclopentyl-6-methyl-N-(…

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) 1.05 3.69 -16.2 2 10 0 109 460.579 8 ↓
Mid Mid (pH 6-8) 1.05 6.03 -52.14 3 10 1 110 461.587 8 ↓

Parameters Provided:

ring.id = 86254
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 = 86254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86254&filter.purchasability=annotated

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