Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_iff9u35134rrqn5e82eulbvkb0, 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: (2S,3aS,7aS)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-[(4R)-4,5,6,7-tet…

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) 3.08 7.3 -37.85 3 3 1 46 305.467 2 ↓
Mid Mid (pH 6-8) 3.08 6.04 -9.48 2 3 0 41 304.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-[(4S)-4,5,6,7-tet…

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) 3.08 7.13 -39.04 3 3 1 46 305.467 2 ↓
Mid Mid (pH 6-8) 3.08 5.88 -9.35 2 3 0 41 304.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-[(4R)-4,5,6,7-tet…

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) 3.08 7.17 -35.33 3 3 1 46 305.467 2 ↓
Mid Mid (pH 6-8) 3.08 5.9 -7.32 2 3 0 41 304.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-[(4S)-4,5,6,7-tet…

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) 3.08 7.01 -35.91 3 3 1 46 305.467 2 ↓
Mid Mid (pH 6-8) 3.08 5.74 -7.47 2 3 0 41 304.459 2 ↓

Parameters Provided:

ring.id = 212114
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 = 212114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212114&filter.purchasability=annotated

Embed Link to Results