UCSF
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Analogs

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Popular Name: (2R)-3-(8-azaspiro[4.5]decan-8-yl)-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2R)-3-(8-azaspiro[4.5]decan-8-y…

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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) 3.09 8.82 -44.24 2 3 1 40 288.459 5 ↓
Hi High (pH 8-9.5) 3.09 6.96 -3.75 1 3 0 39 287.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(8-azaspiro[4.5]decan-8-yl)-2-cyclopropyl-2-(cyclopropylamino)propanenitrile (2S)-3-(8-azaspiro[4.5]decan-8-y…

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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) 3.09 8.86 -39.12 2 3 1 40 288.459 5 ↓
Hi High (pH 8-9.5) 3.09 6.95 -3.41 1 3 0 39 287.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(8-azaspiro[4.5]decan-8-yl)-2-cyclopropyl-2-(cyclopropylamino)propan-1-ol (2R)-3-(8-azaspiro[4.5]decan-8-y…

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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) 2.67 6.92 -100.55 4 3 2 41 294.483 6 ↓
Mid Mid (pH 6-8) 2.67 8.1 -30.07 3 3 1 37 293.475 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(8-azaspiro[4.5]decan-8-yl)-2-cyclopropyl-2-(cyclopropylamino)propan-1-ol (2S)-3-(8-azaspiro[4.5]decan-8-y…

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) 2.67 7.82 -104.42 4 3 2 41 294.483 6 ↓
Mid Mid (pH 6-8) 2.67 7.48 -30.1 3 3 1 37 293.475 6 ↓

Parameters Provided:

ring.id = 271090
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 = 271090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=271090&filter.purchasability=annotated

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