Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_efbo6ej8mjnk93ohmmlo8khq25, 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: N-methyl-1-[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine N-methyl-1-[3-[(1-oxo-1,4-thiazi…

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) -0.66 1.3 -48.63 2 4 1 50 243.352 4 ↓
Mid Mid (pH 6-8) -0.66 3.43 -122.79 3 4 2 51 244.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(1-oxo-1,4-thiazinan-4-yl…

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) -0.28 2.16 -47.37 2 4 1 50 257.379 5 ↓
Mid Mid (pH 6-8) -0.28 4.29 -123.02 3 4 2 51 258.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(1-oxo-1,4-thiazinan-4-yl…

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) 0.22 2.92 -48.27 2 4 1 50 271.406 6 ↓
Mid Mid (pH 6-8) 0.22 5.04 -124.95 3 4 2 51 272.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(1-oxo-1,4-thiazinan-4-yl…

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) 0.02 2.68 -45.76 2 4 1 50 271.406 5 ↓
Mid Mid (pH 6-8) 0.02 4.82 -122.75 3 4 2 51 272.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine [3-[(1-oxo-1,4-thiazinan-4-yl)me…

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) -1.03 -0.56 -54.04 3 4 1 61 229.325 3 ↓
Mid Mid (pH 6-8) -1.03 1.57 -128.49 4 4 2 62 230.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine [5-methyl-4-[(1-oxo-1,4-thiazina…

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) -0.81 0.28 -55.81 3 4 1 61 243.352 3 ↓
Mid Mid (pH 6-8) -0.81 2.41 -115.3 4 4 2 62 244.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[(1-oxo-1…

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) -0.43 2.2 -50.42 2 4 1 50 257.379 4 ↓
Mid Mid (pH 6-8) -0.43 4.33 -108.92 3 4 2 51 258.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[(1-oxo-1,4-thiaz…

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) -0.06 3.04 -49.56 2 4 1 50 271.406 5 ↓
Mid Mid (pH 6-8) -0.06 5.14 -108.87 3 4 2 51 272.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-methyl-4-[(1-oxo-1,4-thiaz…

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) 0.44 3.79 -50.44 2 4 1 50 285.433 6 ↓
Mid Mid (pH 6-8) 0.44 5.89 -110.34 3 4 2 51 286.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[5-methyl-4-[(1-oxo-1,4-thiaz…

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) 0.24 3.58 -48.18 2 4 1 50 285.433 5 ↓
Mid Mid (pH 6-8) 0.24 5.7 -107.56 3 4 2 51 286.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine 2-methyl-N-[[5-methyl-4-[(1-oxo-…

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) 0.75 3.99 -46.21 2 4 1 50 299.46 5 ↓
Mid Mid (pH 6-8) 0.75 6.12 -106.85 3 4 2 51 300.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine 2-methyl-N-[[5-methyl-4-[(1-oxo-…

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) 0.69 4.5 -50.48 2 4 1 50 299.46 6 ↓
Mid Mid (pH 6-8) 0.69 6.63 -111.02 3 4 2 51 300.468 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine 2-methyl-N-[[3-[(1-oxo-1,4-thiaz…

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) 0.47 3.62 -48.22 2 4 1 50 285.433 6 ↓
Mid Mid (pH 6-8) 0.47 5.73 -126.27 3 4 2 51 286.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine 2-methyl-N-[[3-[(1-oxo-1,4-thiaz…

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) 0.53 3.12 -44.38 2 4 1 50 285.433 5 ↓
Mid Mid (pH 6-8) 0.53 5.25 -120.48 3 4 2 51 286.441 5 ↓

Parameters Provided:

ring.id = 249511
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 = 249511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249511&filter.purchasability=annotated

Embed Link to Results