Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_a1bhcihgjerkpes5p1391crs63, 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

37794514
37794514
37794513
37794513
37794512
37794512

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]cyclopropanecar (1S,2R)-2-[(4R,4aR,8aS)-4-methyl…

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) 2.66 8.22 -56.9 0 4 -1 60 264.345 2 ↓
Lo Low (pH 4.5-6) 2.66 6.28 -12.93 1 4 0 58 265.353 2 ↓

Analogs

37794514
37794514
37794513
37794513
37794512
37794512

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]cyclopropanecar (1S,2R)-2-[(4S,4aR,8aS)-4-methyl…

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) 2.66 8.45 -57.12 0 4 -1 60 264.345 2 ↓
Lo Low (pH 4.5-6) 2.66 6.51 -12.93 1 4 0 58 265.353 2 ↓

Analogs

37794514
37794514
37794513
37794513
37794512
37794512

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]cyclopropanecar (1S,2R)-2-[(4R,4aR,8aR)-4-methyl…

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) 2.66 8.5 -52.73 0 4 -1 60 264.345 2 ↓
Lo Low (pH 4.5-6) 2.66 6.35 -10.79 1 4 0 58 265.353 2 ↓

Analogs

37794514
37794514
37794513
37794513
37794512
37794512

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]cyclopropanecar (1S,2R)-2-[(4S,4aR,8aR)-4-methyl…

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) 2.66 8.33 -58.16 0 4 -1 60 264.345 2 ↓
Lo Low (pH 4.5-6) 2.66 6.4 -14.49 1 4 0 58 265.353 2 ↓

Analogs

41904017
41904017
41904019
41904019
41904021
41904021

Draw Identity 99% 90% 80% 70%

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

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) 3.18 7.67 -6.2 0 2 0 20 221.344 1 ↓

Analogs

41904019
41904019
41904021
41904021
41904015
41904015

Draw Identity 99% 90% 80% 70%

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

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) 3.18 7.91 -6.27 0 2 0 20 221.344 1 ↓

Analogs

41904021
41904021
41904015
41904015
41904017
41904017

Draw Identity 99% 90% 80% 70%

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

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) 3.18 7.93 -4.93 0 2 0 20 221.344 1 ↓

Analogs

41904015
41904015
41904017
41904017
41904019
41904019

Draw Identity 99% 90% 80% 70%

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

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) 3.18 7.79 -7.71 0 2 0 20 221.344 1 ↓

Parameters Provided:

ring.id = 552946
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 = 552946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=552946&filter.purchasability=annotated

Embed Link to Results