UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12574624
12574624
12574629
12574629

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Popular Name: (5S)-7-(cyclobutylmethyl)-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-(cyclobutylmethyl)-3-[(2-…

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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) 1.40 8.51 -38.19 1 4 1 33 315.485 4 ↓

Analogs

12574624
12574624
12574629
12574629

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(cyclobutylmethyl)-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-(cyclobutylmethyl)-3-[(2-…

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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) 1.40 8.48 -40.85 1 4 1 33 315.485 4 ↓

Analogs

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Popular Name: (5S)-7-(cyclobutylmethyl)-3-[(2-ethylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-(cyclobutylmethyl)-3-[(2-…

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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) 1.97 9.12 -38.09 1 4 1 33 329.512 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(cyclobutylmethyl)-3-[(2-ethylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-(cyclobutylmethyl)-3-[(2-…

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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) 1.97 9.08 -40.7 1 4 1 33 329.512 5 ↓

Analogs

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Popular Name: (5S)-7-(cyclobutylmethyl)-3-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-3,7-diazaspiro[4.5]decane (5S)-7-(cyclobutylmethyl)-3-[[2-…

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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) 1.58 8.19 -39.42 1 5 1 43 359.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(cyclobutylmethyl)-3-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-3,7-diazaspiro[4.5]decane (5R)-7-(cyclobutylmethyl)-3-[[2-…

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) 1.58 8.16 -41.84 1 5 1 43 359.538 7 ↓

Parameters Provided:

ring.id = 400897
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 = 400897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400897&filter.purchasability=annotated

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