UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-1-methyl-4-piperidyl]methanamine [4-(8-azaspiro[4.5]decan-8-yl)-1…

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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) 1.52 4.46 -28.35 3 3 1 34 266.453 2 ↓
Hi High (pH 8-9.5) 1.52 4.76 -35.72 3 3 1 34 266.453 2 ↓
Mid Mid (pH 6-8) 1.52 5.48 -106.13 4 3 2 35 267.461 2 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-1-isopropyl-4-piperidyl]methanamine [4-(8-azaspiro[4.5]decan-8-yl)-1…

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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) 2.20 5.83 -28.32 3 3 1 34 294.507 3 ↓
Mid Mid (pH 6-8) 2.20 8.05 -96.57 4 3 2 35 295.515 3 ↓
Mid Mid (pH 6-8) 2.20 6.29 -125 4 3 2 35 295.515 3 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-1-ethyl-4-piperidyl]methanamine [4-(8-azaspiro[4.5]decan-8-yl)-1…

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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) 1.90 5.26 -28.29 3 3 1 34 280.48 3 ↓
Mid Mid (pH 6-8) 1.90 7.53 -97.03 4 3 2 35 281.488 3 ↓
Mid Mid (pH 6-8) 1.90 6.14 -106.86 4 3 2 35 281.488 3 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-1-propyl-4-piperidyl]methanamine [4-(8-azaspiro[4.5]decan-8-yl)-1…

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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) 2.40 6.02 -28.36 3 3 1 34 294.507 4 ↓
Mid Mid (pH 6-8) 2.40 6.48 -124.83 4 3 2 35 295.515 4 ↓
Mid Mid (pH 6-8) 2.40 6.88 -108.49 4 3 2 35 295.515 4 ↓

Analogs

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Popular Name: 8-(4-piperidyl)-8-azaspiro[4.5]decane 8-(4-piperidyl)-8-azaspiro[4.5]d…

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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) 2.05 7.44 -103.19 3 2 2 21 224.392 1 ↓
Mid Mid (pH 6-8) 2.05 6.09 -32.59 2 2 1 16 223.384 1 ↓
Mid Mid (pH 6-8) 2.05 5.25 -37.51 2 2 1 20 223.384 1 ↓

Parameters Provided:

ring.id = 317653
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 = 317653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=317653&filter.purchasability=annotated

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