Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_36dt09vhgpv67fch1mf2ha7265, 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: (1S,3R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-cyclohexanamine (1S,3R)-N-[2-(3,5-dihydro-2H-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) 3.31 9.29 -124.97 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.31 7.2 -43.68 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-cyclohexanamine (1S,3S)-N-[2-(3,5-dihydro-2H-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) 3.31 9.05 -124.91 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.31 6.96 -43.5 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-cyclohexanamine (1R,3R)-N-[2-(3,5-dihydro-2H-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) 3.31 9.05 -124.89 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.31 6.96 -43.52 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-cyclohexanamine (1R,3S)-N-[2-(3,5-dihydro-2H-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) 3.31 9.28 -124.92 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.31 7.19 -43.66 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methyl-cyclohexanamine N-[2-(3,5-dihydro-2H-1,4-benzoxa…

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) 3.07 6.98 -43.99 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methyl-cyclohexanamine (1S,2R)-N-[2-(3,5-dihydro-2H-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) 3.54 9.15 -124.58 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.54 7.07 -42.73 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methyl-cyclohexanamine (1S,2S)-N-[2-(3,5-dihydro-2H-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) 3.54 9.35 -123.89 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.54 7.26 -42.23 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methyl-cyclohexanamine (1R,2R)-N-[2-(3,5-dihydro-2H-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) 3.54 9.35 -123.91 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.54 7.26 -42.24 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methyl-cyclohexanamine (1R,2S)-N-[2-(3,5-dihydro-2H-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) 3.54 9.16 -124.57 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.54 7.07 -42.73 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclohexanamine N-[(2S)-2-(3,5-dihydro-2H-1,4-be…

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) 3.63 9.33 -121.57 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.63 7.65 -39.35 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclohexanamine N-[(2R)-2-(3,5-dihydro-2H-1,4-be…

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) 3.63 9.29 -121.96 3 3 2 30 290.451 4 ↓
Mid Mid (pH 6-8) 3.63 7.62 -40.13 2 3 1 29 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexanamine N-[2-(3,5-dihydro-2H-1,4-benzoxa…

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) 3.30 8.67 -123.49 3 3 2 30 276.424 4 ↓
Mid Mid (pH 6-8) 3.30 6.59 -43.02 2 3 1 29 275.416 4 ↓

Parameters Provided:

ring.id = 333879
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 = 333879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333879&filter.purchasability=annotated

Embed Link to Results