UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3S)-3-ethyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3S)-3-ethyl-3-pip…

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) 1.86 4.37 -39.54 2 3 1 29 253.41 3 ↓
Mid Mid (pH 6-8) 1.86 6.2 -105.13 3 3 2 30 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3R)-3-ethyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3R)-3-ethyl-3-pip…

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) 1.86 4.5 -39.14 2 3 1 29 253.41 3 ↓
Mid Mid (pH 6-8) 1.86 6.35 -107.69 3 3 2 30 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3S)-3-methyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3S)-3-methyl-3-pi…

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) 1.52 4.16 -39.81 2 3 1 29 239.383 2 ↓
Mid Mid (pH 6-8) 1.52 5.92 -97.92 3 3 2 30 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3R)-3-methyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3R)-3-methyl-3-pi…

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) 1.52 4.15 -39.65 2 3 1 29 239.383 2 ↓
Mid Mid (pH 6-8) 1.52 5.87 -97.77 3 3 2 30 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3S)-3-propyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3S)-3-propyl-3-pi…

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) 2.42 5.13 -39.91 2 3 1 29 267.437 4 ↓
Mid Mid (pH 6-8) 2.42 6.96 -106.76 3 3 2 30 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-4-[[(3R)-3-propyl-3-piperidyl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (4aS,7aS)-4-[[(3R)-3-propyl-3-pi…

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) 2.42 5.26 -39.76 2 3 1 29 267.437 4 ↓
Mid Mid (pH 6-8) 2.42 7.11 -109.33 3 3 2 30 268.445 4 ↓

Parameters Provided:

ring.id = 293756
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 = 293756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293756&filter.purchasability=annotated

Embed Link to Results