Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_oj7hjaeb8r0a08683c7m6jpgl3, 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: (2R)-1-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-(2-thienylmethoxy)propan-2-ol (2R)-1-[[(1R,8aR)-1,2,3,5,6,7,8,…

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) 1.98 3.57 -42.39 3 4 1 49 311.471 7 ↓
Hi High (pH 8-9.5) 1.98 2.32 -6.75 2 4 0 45 310.463 7 ↓
Mid Mid (pH 6-8) 1.98 4.57 -33.78 3 4 1 46 311.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-(2-thienylmethoxy)propan-2-ol (2S)-1-[[(1R,8aR)-1,2,3,5,6,7,8,…

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) 1.98 3.6 -42.73 3 4 1 49 311.471 7 ↓
Hi High (pH 8-9.5) 1.98 2.29 -6.61 2 4 0 45 310.463 7 ↓
Mid Mid (pH 6-8) 1.98 4.55 -33.9 3 4 1 46 311.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-(2-thienylmethoxy)propan-2-ol (2R)-1-[[(1S,8aR)-1,2,3,5,6,7,8,…

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) 1.98 3.27 -44.41 3 4 1 49 311.471 7 ↓
Hi High (pH 8-9.5) 1.98 2.13 -6.24 2 4 0 45 310.463 7 ↓
Mid Mid (pH 6-8) 1.98 4.39 -35.59 3 4 1 46 311.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-(2-thienylmethoxy)propan-2-ol (2S)-1-[[(1S,8aR)-1,2,3,5,6,7,8,…

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) 1.98 3.31 -44.27 3 4 1 49 311.471 7 ↓
Hi High (pH 8-9.5) 1.98 2.11 -6.27 2 4 0 45 310.463 7 ↓
Mid Mid (pH 6-8) 1.98 4.37 -35.67 3 4 1 46 311.471 7 ↓

Parameters Provided:

ring.id = 588653
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 = 588653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=588653&filter.purchasability=annotated

Embed Link to Results