Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_e1qel1t3q4rnqa9sgqjpekucu2, 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

36722160
36722160
52812009
52812009

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-amine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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) 1.18 5.68 -36.55 4 5 1 74 232.263 1 ↓
Hi High (pH 8-9.5) 1.18 5.18 -9.9 3 5 0 73 231.255 1 ↓

Analogs

44651867
44651867
44652186
44652186

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]ethanamine (1S)-1-[5-(3,4-dihydro-2H-1,5-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) -0.65 3.58 -35.64 4 5 1 74 260.317 2 ↓
Hi High (pH 8-9.5) -0.65 3.22 -11.61 3 5 0 73 259.309 2 ↓
Mid Mid (pH 6-8) -0.65 3.56 -57.76 4 5 1 75 260.317 2 ↓

Analogs

44651867
44651867
44652186
44652186

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]ethanamine (1R)-1-[5-(3,4-dihydro-2H-1,5-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) -0.65 3.54 -34.37 4 5 1 74 260.317 2 ↓
Hi High (pH 8-9.5) -0.65 2.96 -13.57 3 5 0 73 259.309 2 ↓
Mid Mid (pH 6-8) -0.65 3.27 -50.16 4 5 1 75 260.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]propan-1-amine (1S)-1-[5-(3,4-dihydro-2H-1,5-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) -0.15 4.34 -55.72 4 5 1 75 274.344 3 ↓
Hi High (pH 8-9.5) -0.15 4.03 -11.42 3 5 0 73 273.336 3 ↓
Lo Low (pH 4.5-6) -0.15 4.72 -123.35 5 5 2 76 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]propan-1-amine (1R)-1-[5-(3,4-dihydro-2H-1,5-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) -0.15 4.06 -48.59 4 5 1 75 274.344 3 ↓
Hi High (pH 8-9.5) -0.15 3.8 -11.05 3 5 0 73 273.336 3 ↓
Lo Low (pH 4.5-6) -0.15 4.72 -122.77 5 5 2 76 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]butan-1-amine (1S)-1-[5-(3,4-dihydro-2H-1,5-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) 0.41 5.11 -57.02 4 5 1 75 288.371 4 ↓
Hi High (pH 8-9.5) 0.41 4.8 -11.41 3 5 0 73 287.363 4 ↓
Lo Low (pH 4.5-6) 0.41 5.48 -126.19 5 5 2 76 289.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]butan-1-amine (1R)-1-[5-(3,4-dihydro-2H-1,5-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) 0.41 4.82 -49.88 4 5 1 75 288.371 4 ↓
Hi High (pH 8-9.5) 0.41 4.58 -11.02 3 5 0 73 287.363 4 ↓
Lo Low (pH 4.5-6) 0.41 5.49 -125.68 5 5 2 76 289.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]propan-1-amine 3-[5-(3,4-dihydro-2H-1,5-benzodi…

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) 0.74 4.7 -106.37 5 5 2 76 275.352 4 ↓
Mid Mid (pH 6-8) 0.74 4.28 -51.94 4 5 1 75 274.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]-2-methyl-propan-1-amine (1S)-1-[5-(3,4-dihydro-2H-1,5-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) 0.10 4.69 -55.44 4 5 1 75 288.371 3 ↓
Hi High (pH 8-9.5) 0.10 4.42 -11.71 3 5 0 73 287.363 3 ↓
Lo Low (pH 4.5-6) 0.10 5.17 -123.71 5 5 2 76 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]-2-methyl-propan-1-amine (1R)-1-[5-(3,4-dihydro-2H-1,5-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) 0.10 4.31 -48.98 4 5 1 75 288.371 3 ↓
Hi High (pH 8-9.5) 0.10 4.03 -11.55 3 5 0 73 287.363 3 ↓
Lo Low (pH 4.5-6) 0.10 5.29 -122.1 5 5 2 76 289.379 3 ↓

Analogs

44651867
44651867
44652186
44652186

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]-N-methyl-methanamine 1-[5-(3,4-dihydro-2H-1,5-benzodi…

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) 1.04 4.65 -48.52 3 5 1 64 260.317 3 ↓
Hi High (pH 8-9.5) 1.04 3.22 -11.61 2 5 0 59 259.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]butan-1-amine 4-[5-(3,4-dihydro-2H-1,5-benzodi…

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) 1.01 5.48 -99.27 5 5 2 76 289.379 5 ↓
Mid Mid (pH 6-8) 1.01 5.07 -52.09 4 5 1 75 288.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]butan-2-amine (2S)-4-[5-(3,4-dihydro-2H-1,5-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) 1.14 5.43 -111.99 5 5 2 76 289.379 4 ↓
Mid Mid (pH 6-8) 1.14 5.01 -55.6 4 5 1 75 288.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]butan-2-amine (2R)-4-[5-(3,4-dihydro-2H-1,5-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) 1.14 5.43 -111.51 5 5 2 76 289.379 4 ↓
Mid Mid (pH 6-8) 1.14 5.01 -51.6 4 5 1 75 288.371 4 ↓

Parameters Provided:

ring.id = 34943
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 = 34943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34943&filter.purchasability=annotated

Embed Link to Results