Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_nej5p6bsvripcau9ker04huae1, 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)-6-fluoro-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4R)-6-fluoro-N-(pyrazin-2-ylmet…

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) 1.37 6 -47.94 2 3 1 42 276.36 3 ↓
Mid Mid (pH 6-8) 1.37 5.19 -6.83 1 3 0 38 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4S)-6-fluoro-N-(pyrazin-2-ylmet…

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) 1.37 6.01 -47.39 2 3 1 42 276.36 3 ↓
Mid Mid (pH 6-8) 1.37 4.83 -6.07 1 3 0 38 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4R)-6-chloro-N-(pyrazin-2-ylmet…

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) 1.88 6.45 -47.04 2 3 1 42 292.815 3 ↓
Mid Mid (pH 6-8) 1.88 5.65 -6.26 1 3 0 38 291.807 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4S)-6-chloro-N-(pyrazin-2-ylmet…

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) 1.88 6.46 -46.53 2 3 1 42 292.815 3 ↓
Mid Mid (pH 6-8) 1.88 5.27 -5.55 1 3 0 38 291.807 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4R)-N-(pyrazin-2-ylmethyl)thioc…

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) 1.23 5.93 -46.68 2 3 1 42 258.37 3 ↓
Mid Mid (pH 6-8) 1.23 5.13 -6.49 1 3 0 38 257.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(pyrazin-2-ylmethyl)thiochroman-4-amine (4S)-N-(pyrazin-2-ylmethyl)thioc…

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) 1.23 5.94 -45.77 2 3 1 42 258.37 3 ↓
Mid Mid (pH 6-8) 1.23 4.76 -5.79 1 3 0 38 257.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4R)-N-[(5-methylpyrazin-2-yl)me…

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) 1.45 6.54 -46.63 2 3 1 42 272.397 3 ↓
Mid Mid (pH 6-8) 1.45 5.36 -7.27 1 3 0 38 271.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4S)-N-[(5-methylpyrazin-2-yl)me…

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) 1.45 6.55 -45.69 2 3 1 42 272.397 3 ↓
Mid Mid (pH 6-8) 1.45 5.73 -7.43 1 3 0 38 271.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4R)-8-fluoro-N-[(5-methylpyrazi…

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) 1.56 6.59 -52.88 2 3 1 42 290.387 3 ↓
Mid Mid (pH 6-8) 1.56 5.4 -8.88 1 3 0 38 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4S)-8-fluoro-N-[(5-methylpyrazi…

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) 1.56 6.6 -51.67 2 3 1 42 290.387 3 ↓
Mid Mid (pH 6-8) 1.56 5.77 -9.11 1 3 0 38 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4R)-6-chloro-N-[(5-methylpyrazi…

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) 2.10 7.06 -46.93 2 3 1 42 306.842 3 ↓
Mid Mid (pH 6-8) 2.10 5.87 -7.45 1 3 0 38 305.834 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(5-methylpyrazin-2-yl)methyl]thiochroman-4-amine (4S)-6-chloro-N-[(5-methylpyrazi…

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) 2.10 7.07 -46.4 2 3 1 42 306.842 3 ↓
Mid Mid (pH 6-8) 2.10 6.25 -7.43 1 3 0 38 305.834 3 ↓

Parameters Provided:

ring.id = 152992
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 = 152992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=152992&filter.purchasability=annotated

Embed Link to Results