UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclopentanone (2S)-2-[[methyl-(1-methyl-4-pipe…

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) 1.21 5.99 -36.48 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.21 8.27 -94.89 2 3 2 26 226.364 3 ↓
Mid Mid (pH 6-8) 1.21 5.88 -33.6 1 3 1 25 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclopentanone (2R)-2-[[methyl-(1-methyl-4-pipe…

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) 1.21 6.17 -34.89 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.21 5.88 -33.63 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.21 8.27 -94.94 2 3 2 26 226.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclopentanone (2S)-2-[[(1-ethyl-4-piperidyl)-m…

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) 1.59 6.65 -35.45 1 3 1 25 239.383 4 ↓
Mid Mid (pH 6-8) 1.59 6.68 -33.55 1 3 1 25 239.383 4 ↓
Mid Mid (pH 6-8) 1.59 8.93 -95.28 2 3 2 26 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclopentanone (2R)-2-[[(1-ethyl-4-piperidyl)-m…

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) 1.59 6.83 -33.95 1 3 1 25 239.383 4 ↓
Mid Mid (pH 6-8) 1.59 8.93 -95.27 2 3 2 26 240.391 4 ↓
Mid Mid (pH 6-8) 1.59 6.68 -33.56 1 3 1 25 239.383 4 ↓

Parameters Provided:

ring.id = 115663
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 = 115663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115663&filter.purchasability=annotated

Embed Link to Results