UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2-thienylmethyl)ethanamine 2-[(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) 2.15 4.53 -43.1 2 3 1 29 267.418 5 ↓
Mid Mid (pH 6-8) 2.15 3.18 -3.68 1 3 0 24 266.41 5 ↓
Lo Low (pH 4.5-6) 2.15 6.76 -122.12 3 3 2 30 268.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2-thienylmethyl)ethanamine 2-[(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) 2.15 4.67 -42.89 2 3 1 29 267.418 5 ↓
Mid Mid (pH 6-8) 2.15 3.31 -3.51 1 3 0 24 266.41 5 ↓
Lo Low (pH 4.5-6) 2.15 5.42 -37.21 2 3 1 26 267.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(3-methyl-2-thienyl)methyl 2-[(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) 2.53 5.11 -43.08 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.53 3.74 -3.88 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.53 7.34 -123.53 3 3 2 30 282.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(3-methyl-2-thienyl)methyl 2-[(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) 2.53 5.24 -42.92 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.53 3.88 -3.62 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.53 5.99 -37.71 2 3 1 26 281.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-chloro-2-thienyl)methyl 2-[(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) 2.96 5.16 -47.48 2 3 1 29 301.863 5 ↓
Mid Mid (pH 6-8) 2.96 3.81 -3.61 1 3 0 24 300.855 5 ↓
Lo Low (pH 4.5-6) 2.96 6.05 -37.74 2 3 1 26 301.863 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-chloro-2-thienyl)methyl 2-[(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) 2.96 5.29 -47.23 2 3 1 29 301.863 5 ↓
Mid Mid (pH 6-8) 2.96 3.95 -3.38 1 3 0 24 300.855 5 ↓
Lo Low (pH 4.5-6) 2.96 7.39 -129.95 3 3 2 30 302.871 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-methyl-2-thienyl)methyl 2-[(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) 2.38 5.36 -43.01 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.38 4.01 -3.95 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.38 7.59 -122.21 3 3 2 30 282.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(5-methyl-2-thienyl)methyl 2-[(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) 2.38 5.51 -42.8 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.38 4.16 -3.74 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.38 6.26 -37.27 2 3 1 26 281.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(4-bromo-2-thienyl)methyl] 2-[(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) 2.89 5.14 -46.18 2 3 1 29 346.314 5 ↓
Mid Mid (pH 6-8) 2.89 3.79 -3.39 1 3 0 24 345.306 5 ↓
Lo Low (pH 4.5-6) 2.89 7.37 -126.55 3 3 2 30 347.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[(4-bromo-2-thienyl)methyl] 2-[(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) 2.89 5.29 -46 2 3 1 29 346.314 5 ↓
Mid Mid (pH 6-8) 2.89 3.94 -3.13 1 3 0 24 345.306 5 ↓
Lo Low (pH 4.5-6) 2.89 7.36 -128.02 3 3 2 30 347.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]-1-(2-thienyl)et (1S)-N-[2-[(4aS,7aS)-3,4a,5,6,7,…

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 5.05 -40.05 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.71 3.84 -3.25 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.71 7.29 -119.58 3 3 2 30 282.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]-1-(2-thienyl)et (1R)-N-[2-[(4aS,7aS)-3,4a,5,6,7,…

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 5.06 -40.06 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.71 3.88 -3.65 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.71 6.11 -36.46 2 3 1 26 281.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2-thienylmethyl)propa (2S)-2-[(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) 2.48 5.54 -42.03 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.48 4.2 -2.96 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.48 6.02 -31.67 2 3 1 26 281.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2-thienylmethyl)propa (2R)-2-[(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) 2.48 5.38 -41.35 2 3 1 29 281.445 5 ↓
Mid Mid (pH 6-8) 2.48 5 -3.07 1 3 0 24 280.437 5 ↓
Lo Low (pH 4.5-6) 2.48 7.22 -32.59 2 3 1 26 281.445 5 ↓

Parameters Provided:

ring.id = 58630
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 = 58630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=58630&filter.purchasability=annotated

Embed Link to Results