UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(3S)-3-ethyl-3-piperidyl]methyl]azocane 1-[[(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) 3.05 8.27 -98.59 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 3.05 7.52 -36.4 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-ethyl-3-piperidyl]methyl]azocane 1-[[(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) 3.05 8 -100.67 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 3.05 7.3 -36.7 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-methyl-3-piperidyl]methyl]azocane 1-[[(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) 2.71 7.58 -94.13 3 2 2 21 226.408 2 ↓
Hi High (pH 8-9.5) 2.71 6.24 -30.91 2 2 1 16 225.4 2 ↓
Mid Mid (pH 6-8) 2.71 6.82 -35.92 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-methyl-3-piperidyl]methyl]azocane 1-[[(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) 2.71 7.59 -94.23 3 2 2 21 226.408 2 ↓
Hi High (pH 8-9.5) 2.71 6.33 -30.28 2 2 1 16 225.4 2 ↓
Mid Mid (pH 6-8) 2.71 6.8 -36.1 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-propyl-3-piperidyl]methyl]azocane 1-[[(3S)-3-propyl-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) 3.61 9 -99.89 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.61 8.29 -36.74 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-propyl-3-piperidyl]methyl]azocane 1-[[(3R)-3-propyl-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) 3.61 8.76 -102.33 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.61 8.06 -37.4 2 2 1 20 253.454 4 ↓

Parameters Provided:

ring.id = 293486
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 = 293486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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