Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_nd53i9godei19u4rah773p2k62, 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: 4,5-dimethyl-2-[[4-(3-methyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperazin-1-yl]methyl]oxazole 4,5-dimethyl-2-[[4-(3-methyl-[1,…

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) 0.83 4.81 -16.2 0 8 0 76 327.392 3 ↓
Mid Mid (pH 6-8) 0.83 7.03 -58.06 1 8 1 77 328.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[(3R)-3-methyl-4-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperazin-1-yl]methyl]oxazole 4,5-dimethyl-2-[[(3R)-3-methyl-4…

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) 1.07 6.09 -14.45 0 8 0 76 327.392 3 ↓
Mid Mid (pH 6-8) 1.07 8.35 -55.19 1 8 1 77 328.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[4-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperazin-1-yl]methyl]oxazole 4,5-dimethyl-2-[[4-([1,2,4]triaz…

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) 0.74 5.26 -14.91 0 8 0 76 313.365 3 ↓
Mid Mid (pH 6-8) 0.74 7.51 -57.94 1 8 1 77 314.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-2-[[4-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[4-([1,2,4]triaz…

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) 2.25 6.65 -13.7 0 8 0 76 341.419 4 ↓
Mid Mid (pH 6-8) 2.25 8.82 -57.53 1 8 1 77 342.427 4 ↓

Parameters Provided:

ring.id = 373065
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 = 373065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=373065&filter.purchasability=annotated

Embed Link to Results