Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_gigr0jdr644a60qie2pluq0p94, 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: (7R)-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-2-(1,4-thiazep…

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) 1.19 6.58 -45.79 3 3 1 44 298.501 1 ↓
Hi High (pH 8-9.5) 1.19 6.26 -5.62 2 3 0 42 297.493 1 ↓
Mid Mid (pH 6-8) 1.19 6.89 -98.87 4 3 2 45 299.509 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-2-(1,4-thiazep…

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) 1.19 6.58 -45.57 3 3 1 44 298.501 1 ↓
Hi High (pH 8-9.5) 1.19 6.26 -4.55 2 3 0 42 297.493 1 ↓
Mid Mid (pH 6-8) 1.19 6.89 -99.05 4 3 2 45 299.509 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-2-(1,4-thiazepan-4-yl)-4,5,…

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) 0.30 5.7 -45.3 3 3 1 44 270.447 1 ↓
Hi High (pH 8-9.5) 0.30 5.38 -6.02 2 3 0 42 269.439 1 ↓
Mid Mid (pH 6-8) 0.30 6.01 -97.02 4 3 2 45 271.455 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-2-(1,4-thiazepan-4-yl)-4,5,…

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) 0.30 5.7 -45.03 3 3 1 44 270.447 1 ↓
Hi High (pH 8-9.5) 0.30 5.38 -4.9 2 3 0 42 269.439 1 ↓
Mid Mid (pH 6-8) 0.30 6.01 -97.25 4 3 2 45 271.455 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N,5,5-trimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N,5,5-trimethyl-2-(1,4-thia…

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) 3.44 8.34 -40.08 2 3 1 33 312.528 2 ↓
Hi High (pH 8-9.5) 3.44 6.92 -5.84 1 3 0 28 311.52 2 ↓
Mid Mid (pH 6-8) 3.44 8.65 -92.39 3 3 2 34 313.536 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N,5,5-trimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N,5,5-trimethyl-2-(1,4-thia…

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) 3.44 8.34 -39.77 2 3 1 33 312.528 2 ↓
Hi High (pH 8-9.5) 3.44 6.92 -4.43 1 3 0 28 311.52 2 ↓
Mid Mid (pH 6-8) 3.44 8.65 -92.58 3 3 2 34 313.536 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-ethyl-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N-ethyl-5,5-dimethyl-2-(1,4…

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) 3.82 9.19 -38.45 2 3 1 33 326.555 3 ↓
Hi High (pH 8-9.5) 3.82 7.85 -4.34 1 3 0 28 325.547 3 ↓
Mid Mid (pH 6-8) 3.82 9.5 -91.66 3 3 2 34 327.563 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-ethyl-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N-ethyl-5,5-dimethyl-2-(1,4…

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) 3.82 9.19 -38.24 2 3 1 33 326.555 3 ↓
Hi High (pH 8-9.5) 3.82 7.85 -5.75 1 3 0 28 325.547 3 ↓
Mid Mid (pH 6-8) 3.82 9.5 -91.8 3 3 2 34 327.563 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-methyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-methyl-2-(1,4-thiazepan-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) 2.55 7.45 -39.64 2 3 1 33 284.474 2 ↓
Hi High (pH 8-9.5) 2.55 6.04 -4.92 1 3 0 28 283.466 2 ↓
Mid Mid (pH 6-8) 2.55 7.76 -90.91 3 3 2 34 285.482 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-methyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-methyl-2-(1,4-thiazepan-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) 2.55 7.45 -39.39 2 3 1 33 284.474 2 ↓
Hi High (pH 8-9.5) 2.55 6.04 -6.38 1 3 0 28 283.466 2 ↓
Mid Mid (pH 6-8) 2.55 7.77 -91.07 3 3 2 34 285.482 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-ethyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-ethyl-2-(1,4-thiazepan-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) 2.93 8.3 -38.22 2 3 1 33 298.501 3 ↓
Hi High (pH 8-9.5) 2.93 6.96 -4.77 1 3 0 28 297.493 3 ↓
Mid Mid (pH 6-8) 2.93 8.61 -90.36 3 3 2 34 299.509 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-ethyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-ethyl-2-(1,4-thiazepan-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) 2.93 8.3 -37.92 2 3 1 33 298.501 3 ↓
Hi High (pH 8-9.5) 2.93 6.96 -6.17 1 3 0 28 297.493 3 ↓
Mid Mid (pH 6-8) 2.93 8.61 -90.49 3 3 2 34 299.509 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-propyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-propyl-2-(1,4-thiazepan-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) 3.43 9.06 -38.83 2 3 1 33 312.528 4 ↓
Hi High (pH 8-9.5) 3.43 7.73 -4.6 1 3 0 28 311.52 4 ↓
Mid Mid (pH 6-8) 3.43 9.37 -92.01 3 3 2 34 313.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-propyl-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-propyl-2-(1,4-thiazepan-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) 3.43 9.06 -38.54 2 3 1 33 312.528 4 ↓
Hi High (pH 8-9.5) 3.43 7.72 -6.01 1 3 0 28 311.52 4 ↓
Mid Mid (pH 6-8) 3.43 9.37 -92.21 3 3 2 34 313.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-(1,4-thiazep…

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) 2.89 5.95 -6.59 1 3 0 36 298.477 1 ↓
Mid Mid (pH 6-8) 2.89 6.34 -26.99 2 3 1 38 299.485 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-(1,4-thiazepan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-(1,4-thiazep…

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) 2.89 5.95 -6.48 1 3 0 36 298.477 1 ↓
Mid Mid (pH 6-8) 2.89 6.34 -26.92 2 3 1 38 299.485 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-(1,4-thiazepan-4-yl)-4,5,…

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) 2.00 5.13 -6.49 1 3 0 36 270.423 1 ↓
Lo Low (pH 4.5-6) 2.00 5.44 -27.13 2 3 1 38 271.431 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-(1,4-thiazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-(1,4-thiazepan-4-yl)-4,5,…

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) 2.00 5.13 -6.6 1 3 0 36 270.423 1 ↓
Lo Low (pH 4.5-6) 2.00 5.44 -26.99 2 3 1 38 271.431 1 ↓

Parameters Provided:

ring.id = 158421
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 = 158421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=158421&filter.purchasability=annotated

Embed Link to Results