Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_64picvna2q3u1vre1h1581rci6, 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: (S)-[(2S)-azepan-2-yl]-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2S)-azepan-2-yl]-(9-chloro…

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 5.41 -41.36 3 4 1 55 312.817 2 ↓
Hi High (pH 8-9.5) 2.89 4.22 -4.95 2 4 0 51 311.809 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-azepan-2-yl]-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2S)-azepan-2-yl]-(9-chloro…

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 4.86 -46.7 3 4 1 55 312.817 2 ↓
Hi High (pH 8-9.5) 2.89 3.85 -5.65 2 4 0 51 311.809 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2R)-azepan-2-yl]-(9-chloro…

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 4.78 -46.44 3 4 1 55 312.817 2 ↓
Hi High (pH 8-9.5) 2.89 3.82 -6.05 2 4 0 51 311.809 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2R)-azepan-2-yl]-(9-chloro…

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 5.25 -42.87 3 4 1 55 312.817 2 ↓
Hi High (pH 8-9.5) 2.89 4.41 -5.9 2 4 0 51 311.809 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2S)-azepan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2S)-azepan-2-yl]-(3,4-dihy…

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) 2.09 4.86 -42.09 3 4 1 55 278.372 2 ↓
Hi High (pH 8-9.5) 2.09 3.67 -5.45 2 4 0 51 277.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-azepan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2S)-azepan-2-yl]-(3,4-dihy…

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) 2.09 4.31 -44.86 3 4 1 55 278.372 2 ↓
Hi High (pH 8-9.5) 2.09 3.31 -6.15 2 4 0 51 277.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2R)-azepan-2-yl]-(3,4-dihy…

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) 2.09 4.25 -45.34 3 4 1 55 278.372 2 ↓
Hi High (pH 8-9.5) 2.09 3.28 -6.43 2 4 0 51 277.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2R)-azepan-2-yl]-(3,4-dihy…

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) 2.09 4.7 -43.5 3 4 1 55 278.372 2 ↓
Hi High (pH 8-9.5) 2.09 3.86 -6.29 2 4 0 51 277.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2S)-azepan-2-yl]-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2S)-azepan-2-yl]-(9-bromo-…

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) 3.02 5.52 -40.95 3 4 1 55 357.268 2 ↓
Hi High (pH 8-9.5) 3.02 4.34 -4.85 2 4 0 51 356.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-azepan-2-yl]-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2S)-azepan-2-yl]-(9-bromo-…

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) 3.02 4.97 -46.47 3 4 1 55 357.268 2 ↓
Hi High (pH 8-9.5) 3.02 3.97 -5.5 2 4 0 51 356.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-[(2R)-azepan-2-yl]-(9-bromo-…

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) 3.02 4.9 -46.16 3 4 1 55 357.268 2 ↓
Hi High (pH 8-9.5) 3.02 3.93 -5.87 2 4 0 51 356.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-[(2R)-azepan-2-yl]-(9-bromo-…

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) 3.02 5.36 -42.49 3 4 1 55 357.268 2 ↓
Hi High (pH 8-9.5) 3.02 4.52 -5.74 2 4 0 51 356.26 2 ↓

Parameters Provided:

ring.id = 535930
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 = 535930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=535930&filter.purchasability=annotated

Embed Link to Results