Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_tm22ig4sa9v3hqpt8j4o91fa93, 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: (3R)-3-[4-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[4-[(1S)-1-(2,4-difluorop…

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) 1.28 5.49 -8.42 0 4 0 33 310.344 3 ↓
Mid Mid (pH 6-8) 1.28 7.33 -40.45 1 4 1 34 311.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-[(1R)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[4-[(1R)-1-(2,4-difluorop…

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) 1.28 5.66 -9.32 0 4 0 33 310.344 3 ↓
Mid Mid (pH 6-8) 1.28 7.52 -45.76 1 4 1 34 311.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]tetrahydrofuran-2-one (3S)-3-[4-[(1S)-1-(2,4-difluorop…

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) 1.28 5.69 -8.26 0 4 0 33 310.344 3 ↓
Mid Mid (pH 6-8) 1.28 7.28 -40.28 1 4 1 34 311.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-[(1R)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]tetrahydrofuran-2-one (3S)-3-[4-[(1R)-1-(2,4-difluorop…

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) 1.28 5.48 -8.36 0 4 0 33 310.344 3 ↓
Mid Mid (pH 6-8) 1.28 7.32 -40.38 1 4 1 34 311.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[4-[[4-(trifluoromethoxy)…

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) 1.44 6.63 -49.54 1 5 1 43 345.341 5 ↓
Mid Mid (pH 6-8) 1.44 4.36 -10.14 0 5 0 42 344.333 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]tetrahydrofuran-2-one (3S)-3-[4-[[4-(trifluoromethoxy)…

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) 1.44 6.43 -46.33 1 5 1 43 345.341 5 ↓
Mid Mid (pH 6-8) 1.44 4.18 -10.55 0 5 0 42 344.333 5 ↓

Parameters Provided:

ring.id = 24656
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 = 24656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24656&filter.purchasability=annotated

Embed Link to Results