Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_08ot09qkhoa0rj0beclp77k7o7, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-ca (2S,3aS,7aS)-N-(4,5,6,7-tetrahyd…

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) 3.98 7.08 -42.86 3 4 1 59 306.455 2 ↓
Mid Mid (pH 6-8) 3.98 5.83 -9.68 2 4 0 54 305.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-ca (2R,3aS,7aS)-N-(4,5,6,7-tetrahyd…

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) 3.98 6.95 -39.4 3 4 1 59 306.455 2 ↓
Mid Mid (pH 6-8) 3.98 5.68 -7.23 2 4 0 54 305.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-ca (2S,3aR,7aS)-N-(4,5,6,7-tetrahyd…

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) 3.98 6.88 -42.27 3 4 1 59 306.455 2 ↓
Mid Mid (pH 6-8) 3.98 5.61 -9.69 2 4 0 54 305.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-ca (2R,3aR,7aS)-N-(4,5,6,7-tetrahyd…

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) 3.98 6.84 -41.39 3 4 1 59 306.455 2 ↓
Mid Mid (pH 6-8) 3.98 5.51 -7.63 2 4 0 54 305.447 2 ↓

Parameters Provided:

ring.id = 588020
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 = 588020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=588020&filter.purchasability=annotated

Embed Link to Results