UCSF
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Analogs

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Popular Name: (2R)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-2-(3-pyridyl)-2-pyrrolidin-1-yl-ethanone (2R)-1-(3,7-dimethyl-3,7,10-tria…

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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) 0.82 5.7 -36.83 1 6 1 44 372.537 3 ↓
Lo Low (pH 4.5-6) 0.82 7.89 -80.79 2 6 2 45 373.545 3 ↓
Lo Low (pH 4.5-6) 0.82 7.93 -107.4 2 6 2 45 373.545 3 ↓

Analogs

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Popular Name: (2S)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-2-(3-pyridyl)-2-pyrrolidin-1-yl-ethanone (2S)-1-(3,7-dimethyl-3,7,10-tria…

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) 0.82 6.96 -41.19 1 6 1 44 372.537 3 ↓
Lo Low (pH 4.5-6) 0.82 8.07 -112.25 2 6 2 45 373.545 3 ↓
Lo Low (pH 4.5-6) 0.82 9.02 -79.24 2 6 2 45 373.545 3 ↓

Parameters Provided:

ring.id = 559025
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 = 559025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=559025&filter.purchasability=annotated

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