Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_68cm2aspe06l6a2sngtqcihau3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.88 7.78 -39.24 2 4 1 37 288.415 3 ↓
Mid Mid (pH 6-8) 1.88 5.54 -7.05 1 4 0 36 287.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(ethylamino)phenyl]methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.88 7.76 -39.25 2 4 1 37 288.415 3 ↓
Mid Mid (pH 6-8) 1.88 5.5 -7.13 1 4 0 36 287.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.27 6.09 -41.05 3 4 1 51 278.351 1 ↓
Mid Mid (pH 6-8) 1.27 3.83 -6.09 2 4 0 50 277.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-amino-4-fluoro-phenyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.27 6.07 -41.13 3 4 1 51 278.351 1 ↓
Mid Mid (pH 6-8) 1.27 3.81 -6.15 2 4 0 50 277.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.04 8.08 -45.29 1 3 1 25 299.316 1 ↓
Mid Mid (pH 6-8) 2.04 5.84 -6.35 0 3 0 24 298.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3,4,5-trifluorophenyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.04 8.11 -44.22 1 3 1 25 299.316 1 ↓
Mid Mid (pH 6-8) 2.04 5.88 -6.3 0 3 0 24 298.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(chloromethyl)phenyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.27 9.18 -42 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.27 6.95 -9.04 0 3 0 24 292.81 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(chloromethyl)phenyl]methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.27 9.22 -40.91 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.27 6.99 -8.23 0 3 0 24 292.81 2 ↓

Analogs

37342829
37342829
37342831
37342831

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[3-(chloromethyl)phenyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.24 9.17 -43.82 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.24 6.94 -9.55 0 3 0 24 292.81 2 ↓

Analogs

37342829
37342829
37342831
37342831

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[3-(chloromethyl)phenyl]methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 2.24 9.2 -42.37 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.24 6.97 -8.8 0 3 0 24 292.81 2 ↓

Analogs

2456719
2456719
35721622
35721622
35721623
35721623
2456706
2456706

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]benzoic 2-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

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) 1.22 9.37 -72.71 1 5 0 65 288.347 2 ↓
Mid Mid (pH 6-8) 1.22 7.13 -65.15 0 5 -1 64 287.339 2 ↓

Analogs

2456719
2456719
35721622
35721622
35721623
35721623
2456706
2456706

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]benzoic 2-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

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) 1.22 9.33 -75.36 1 5 0 65 288.347 2 ↓
Mid Mid (pH 6-8) 1.22 7.08 -66.03 0 5 -1 64 287.339 2 ↓

Analogs

8733325
8733325

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-aminophenyl)methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.13 5.99 -39.28 3 4 1 51 260.361 1 ↓
Mid Mid (pH 6-8) 1.13 3.75 -6.87 2 4 0 50 259.353 1 ↓

Analogs

8733325
8733325

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-aminophenyl)methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.13 5.99 -39.26 3 4 1 51 260.361 1 ↓
Mid Mid (pH 6-8) 1.13 3.73 -6.94 2 4 0 50 259.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(methylamino)phenyl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.50 6.95 -39.47 2 4 1 37 274.388 2 ↓
Mid Mid (pH 6-8) 1.50 4.72 -7.17 1 4 0 36 273.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(methylamino)phenyl]methanone [(9aS)-1,3,4,6,7,8,9,9a-octahydr…

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) 1.50 6.95 -39.53 2 4 1 37 274.388 2 ↓
Mid Mid (pH 6-8) 1.50 4.69 -7.24 1 4 0 36 273.38 2 ↓

Parameters Provided:

ring.id = 280974
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 = 280974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=280974&filter.purchasability=annotated

Embed Link to Results