UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-phenyl-propan-1-one 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) 2.49 5.91 -7.91 0 3 0 30 259.349 4 ↓
Mid Mid (pH 6-8) 2.49 8.13 -42.17 1 3 1 31 260.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-phenyl-propan-1-one 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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) 2.49 6.06 -7.45 0 3 0 30 259.349 4 ↓
Mid Mid (pH 6-8) 2.49 8.16 -43.14 1 3 1 31 260.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(4-bromophenyl)propan-1-one 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) 3.30 6.53 -7.29 0 3 0 30 338.245 4 ↓
Mid Mid (pH 6-8) 3.30 8.76 -44.56 1 3 1 31 339.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(4-bromophenyl)propan-1-one 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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) 3.30 6.67 -6.85 0 3 0 30 338.245 4 ↓
Mid Mid (pH 6-8) 3.30 8.78 -45.69 1 3 1 31 339.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(3-bromophenyl)propan-1-one 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) 3.27 6.53 -6.24 0 3 0 30 338.245 4 ↓
Mid Mid (pH 6-8) 3.27 8.76 -40.72 1 3 1 31 339.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(3-bromophenyl)propan-1-one 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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) 3.27 6.67 -5.79 0 3 0 30 338.245 4 ↓
Mid Mid (pH 6-8) 3.27 8.78 -41.79 1 3 1 31 339.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(p-tolyl)propan-1-one 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) 2.94 6.59 -7.87 0 3 0 30 273.376 4 ↓
Mid Mid (pH 6-8) 2.94 8.81 -42.1 1 3 1 31 274.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-(p-tolyl)propan-1-one 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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) 2.94 6.73 -7.35 0 3 0 30 273.376 4 ↓
Mid Mid (pH 6-8) 2.94 8.81 -43.14 1 3 1 31 274.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-1-phenyl-propan (2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 2.96 6.66 -7.7 0 3 0 30 273.376 4 ↓
Mid Mid (pH 6-8) 2.96 8.77 -35.53 1 3 1 31 274.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-1-phenyl-propan (2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 2.96 6.77 -7.48 0 3 0 30 273.376 4 ↓
Mid Mid (pH 6-8) 2.96 8.74 -39.71 1 3 1 31 274.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2,2-dimethyl-1-phenyl-propan- 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) 3.38 7.15 -7.31 0 3 0 30 287.403 4 ↓
Mid Mid (pH 6-8) 3.38 8.85 -34.67 1 3 1 31 288.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2,2-dimethyl-1-phenyl-propan- 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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) 3.38 7.26 -7.35 0 3 0 30 287.403 4 ↓
Mid Mid (pH 6-8) 3.38 8.82 -37.48 1 3 1 31 288.411 4 ↓

Parameters Provided:

ring.id = 117452
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 = 117452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117452&filter.purchasability=annotated

Embed Link to Results