Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ui8rpbkgj1nsgg60etli095qc3, 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: (2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-2-(2-thienylmethyle (2Z)-7-[[4-(1,3-benzodioxol-5-yl…

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) 4.39 8.92 -47.9 2 7 1 77 491.589 5 ↓
Hi High (pH 8-9.5) 4.39 7.44 -46.55 0 7 -1 78 489.573 5 ↓
Mid Mid (pH 6-8) 4.39 6.68 -11.09 1 7 0 75 490.581 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-2-[(3-methyl-2-thie (2Z)-7-[[4-(1,3-benzodioxol-5-yl…

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) 4.76 9.53 -47.8 2 7 1 77 505.616 5 ↓
Hi High (pH 8-9.5) 4.76 8.05 -46.83 0 7 -1 78 503.6 5 ↓
Mid Mid (pH 6-8) 4.76 9.53 -50.42 2 7 1 77 505.616 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-2-(2-thienylmethylene)benzof (2Z)-7-[[4-(1,3-benzodioxol-5-yl…

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) 4.01 8.28 -50.78 2 7 1 77 477.562 5 ↓
Hi High (pH 8-9.5) 4.01 6.79 -45.66 0 7 -1 78 475.546 5 ↓
Mid Mid (pH 6-8) 4.01 8.27 -48.34 2 7 1 77 477.562 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-2-[(3-methyl-2-thienyl)methy (2Z)-7-[[4-(1,3-benzodioxol-5-yl…

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) 4.39 8.88 -50.8 2 7 1 77 491.589 5 ↓
Hi High (pH 8-9.5) 4.39 7.4 -45.96 0 7 -1 78 489.573 5 ↓
Mid Mid (pH 6-8) 4.39 8.88 -48.14 2 7 1 77 491.589 5 ↓

Parameters Provided:

ring.id = 549996
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 = 549996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549996&filter.purchasability=annotated

Embed Link to Results