Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_b1f4gkcu1v7i0kkgtfe68jlir5, 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: (4R)-8-fluoro-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-methyl-2…

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) 1.82 8 -40.2 2 3 1 34 292.403 4 ↓
Hi High (pH 8-9.5) 1.82 7.59 -7.8 1 3 0 30 291.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-8-fluoro-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-methyl-2…

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) 1.82 8.37 -47.95 2 3 1 34 292.403 4 ↓
Hi High (pH 8-9.5) 1.82 7.11 -9.37 1 3 0 30 291.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-methyl-2…

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) 1.82 8.62 -42.68 2 3 1 34 292.403 4 ↓
Hi High (pH 8-9.5) 1.82 7.91 -7.72 1 3 0 30 291.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-methyl-2…

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) 1.82 7.77 -47.61 2 3 1 34 292.403 4 ↓
Hi High (pH 8-9.5) 1.82 7.51 -8.47 1 3 0 30 291.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-methyl-2…

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) 2.35 8.47 -34.01 2 3 1 34 308.858 4 ↓
Hi High (pH 8-9.5) 2.35 7.98 -5.87 1 3 0 30 307.85 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-methyl-2…

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) 2.35 8.85 -40.93 2 3 1 34 308.858 4 ↓
Hi High (pH 8-9.5) 2.35 7.58 -5.65 1 3 0 30 307.85 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-methyl-2…

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) 2.35 9.1 -37.07 2 3 1 34 308.858 4 ↓
Hi High (pH 8-9.5) 2.35 8.38 -5.4 1 3 0 30 307.85 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-methyl-2…

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) 2.35 8.24 -39.99 2 3 1 34 308.858 4 ↓
Hi High (pH 8-9.5) 2.35 7.94 -6.7 1 3 0 30 307.85 4 ↓

Parameters Provided:

ring.id = 486962
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 = 486962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=486962&filter.purchasability=annotated

Embed Link to Results