UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-ethyl-3-piperidyl]methyl]-3-azaspiro[5.5]undecane 3-[[(3S)-3-ethyl-3-piperidyl]met…

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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) 3.52 9.63 -99.1 3 2 2 21 280.5 3 ↓
Hi High (pH 8-9.5) 3.52 8.32 -34.5 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.52 7.89 -36.53 2 2 1 20 279.492 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-ethyl-3-piperidyl]methyl]-3-azaspiro[5.5]undecane 3-[[(3R)-3-ethyl-3-piperidyl]met…

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) 3.52 9.69 -106.56 3 2 2 21 280.5 3 ↓
Hi High (pH 8-9.5) 3.52 8.33 -33.42 2 2 1 16 279.492 3 ↓
Mid Mid (pH 6-8) 3.52 8.06 -37.42 2 2 1 20 279.492 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-methyl-3-piperidyl]methyl]-3-azaspiro[5.5]undecane 3-[[(3S)-3-methyl-3-piperidyl]me…

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) 3.19 9.02 -99.93 3 2 2 21 266.473 2 ↓
Hi High (pH 8-9.5) 3.19 7.79 -34.42 2 2 1 16 265.465 2 ↓
Mid Mid (pH 6-8) 3.19 7.65 -36.21 2 2 1 20 265.465 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-methyl-3-piperidyl]methyl]-3-azaspiro[5.5]undecane 3-[[(3R)-3-methyl-3-piperidyl]me…

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) 3.19 9.11 -99.27 3 2 2 21 266.473 2 ↓
Hi High (pH 8-9.5) 3.19 8.02 -34 2 2 1 16 265.465 2 ↓
Mid Mid (pH 6-8) 3.19 7.53 -36.45 2 2 1 20 265.465 2 ↓

Parameters Provided:

ring.id = 294932
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 = 294932 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=294932&filter.purchasability=annotated

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