Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ffj8pnn4lb9kf9m5ktmjr5jd42, 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: (1R)-1-(1,3-benzothiazol-2-yl)-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 0.35 3.53 -50.8 3 3 1 50 249.359 3 ↓
Mid Mid (pH 6-8) 0.35 3.22 -7.92 2 3 0 48 248.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 0.35 3.32 -50.38 3 3 1 50 249.359 3 ↓
Mid Mid (pH 6-8) 0.35 3.02 -8.22 2 3 0 48 248.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 0.35 3.42 -51.56 3 3 1 50 249.359 3 ↓
Mid Mid (pH 6-8) 0.35 3.69 -7.32 2 3 0 48 248.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 0.35 3.62 -50.75 3 3 1 50 249.359 3 ↓
Mid Mid (pH 6-8) 0.35 3.27 -9.17 2 3 0 48 248.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.60 5 -40.53 2 3 1 39 263.386 4 ↓
Hi High (pH 8-9.5) 2.60 4.84 -6.71 1 3 0 34 262.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.60 5.26 -41.52 2 3 1 39 263.386 4 ↓
Hi High (pH 8-9.5) 2.60 4.25 -7.29 1 3 0 34 262.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.60 5.33 -41.27 2 3 1 39 263.386 4 ↓
Hi High (pH 8-9.5) 2.60 4.49 -6.03 1 3 0 34 262.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.60 5.14 -42.47 2 3 1 39 263.386 4 ↓
Hi High (pH 8-9.5) 2.60 4.06 -7.35 1 3 0 34 262.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.98 5.86 -38.92 2 3 1 39 277.413 5 ↓
Hi High (pH 8-9.5) 2.98 5.7 -6.45 1 3 0 34 276.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-[(3R)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.98 6.1 -39.64 2 3 1 39 277.413 5 ↓
Hi High (pH 8-9.5) 2.98 5.16 -7.16 1 3 0 34 276.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.98 6.17 -39.54 2 3 1 39 277.413 5 ↓
Hi High (pH 8-9.5) 2.98 5.4 -5.85 1 3 0 34 276.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-[(3S)-tetrahydrofuran-3-yl]ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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) 2.98 5.99 -40.72 2 3 1 39 277.413 5 ↓
Hi High (pH 8-9.5) 2.98 4.97 -7.18 1 3 0 34 276.405 5 ↓

Parameters Provided:

ring.id = 551475
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 = 551475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551475&filter.purchasability=annotated

Embed Link to Results