Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_cbu0eqk9h95vvtknt4n9cjvkj7, 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: 1-[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazi 1-[(4R,4aR,8aS)-4-methyl-3,4,4a,…

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) 1.60 2.21 -8.59 1 5 0 47 323.481 4 ↓
Mid Mid (pH 6-8) 1.60 4.57 -33.7 2 5 1 48 324.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazi 1-[(4S,4aR,8aS)-4-methyl-3,4,4a,…

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) 1.60 2.45 -8.62 1 5 0 47 323.481 4 ↓
Mid Mid (pH 6-8) 1.60 4.8 -33.73 2 5 1 48 324.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazi 1-[(4R,4aR,8aR)-4-methyl-3,4,4a,…

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) 1.60 2.46 -7.3 1 5 0 47 323.481 4 ↓
Mid Mid (pH 6-8) 1.60 4.81 -33.53 2 5 1 48 324.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazi 1-[(4S,4aR,8aR)-4-methyl-3,4,4a,…

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) 1.60 2.32 -9.98 1 5 0 47 323.481 4 ↓
Mid Mid (pH 6-8) 1.60 4.68 -34.86 2 5 1 48 324.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3R)-4-(2-methoxyethyl)-3-methyl-piper 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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) 2.07 7.56 -32.91 1 5 1 37 338.516 5 ↓
Mid Mid (pH 6-8) 2.07 5.37 -8.46 0 5 0 36 337.508 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3S)-4-(2-methoxyethyl)-3-methyl-piper 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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) 2.07 7.22 -31.61 1 5 1 37 338.516 5 ↓
Mid Mid (pH 6-8) 2.07 4.97 -7.4 0 5 0 36 337.508 5 ↓

Parameters Provided:

ring.id = 309991
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 = 309991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309991&filter.purchasability=annotated

Embed Link to Results