Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_qotq94gkbqmclrcqosc6d5o650, 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: 1-[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]-N-me 1-[5-[[(4aS,7aS)-3,4a,5,6,7,7a-h…

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) 0.99 2.39 -43.78 2 5 1 55 252.338 4 ↓
Hi High (pH 8-9.5) 0.99 0.93 -5.84 1 5 0 51 251.33 4 ↓
Mid Mid (pH 6-8) 0.99 4.65 -97.62 3 5 2 56 253.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]-N-me 1-[5-[[(4aS,7aR)-3,4a,5,6,7,7a-h…

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) 0.99 2.46 -44.18 2 5 1 55 252.338 4 ↓
Hi High (pH 8-9.5) 0.99 1 -5.98 1 5 0 51 251.33 4 ↓
Mid Mid (pH 6-8) 0.99 4.56 -98.85 3 5 2 56 253.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 1.37 3.24 -42.89 2 5 1 55 266.365 5 ↓
Hi High (pH 8-9.5) 1.37 1.86 -5.68 1 5 0 51 265.357 5 ↓
Mid Mid (pH 6-8) 1.37 5.51 -97.58 3 5 2 56 267.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 1.37 3.31 -43.36 2 5 1 55 266.365 5 ↓
Hi High (pH 8-9.5) 1.37 1.93 -5.77 1 5 0 51 265.357 5 ↓
Mid Mid (pH 6-8) 1.37 5.42 -98.87 3 5 2 56 267.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 1.87 3.99 -43.7 2 5 1 55 280.392 6 ↓
Mid Mid (pH 6-8) 1.87 6.26 -99.07 3 5 2 56 281.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 1.87 4.06 -44.15 2 5 1 55 280.392 6 ↓
Mid Mid (pH 6-8) 1.87 6.16 -100.34 3 5 2 56 281.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 1.66 3.76 -40.76 2 5 1 55 280.392 5 ↓
Hi High (pH 8-9.5) 1.66 2.54 -5.44 1 5 0 51 279.384 5 ↓
Mid Mid (pH 6-8) 1.66 6.03 -96.98 3 5 2 56 281.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 1.66 3.82 -41.15 2 5 1 55 280.392 5 ↓
Hi High (pH 8-9.5) 1.66 2.61 -5.55 1 5 0 51 279.384 5 ↓
Mid Mid (pH 6-8) 1.66 5.93 -98.2 3 5 2 56 281.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 2.18 4.19 -39.09 2 5 1 55 294.419 5 ↓
Hi High (pH 8-9.5) 2.18 2.95 -5.3 1 5 0 51 293.411 5 ↓
Mid Mid (pH 6-8) 2.18 6.46 -95.16 3 5 2 56 295.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 2.18 4.26 -39.54 2 5 1 55 294.419 5 ↓
Hi High (pH 8-9.5) 2.18 3.02 -5.47 1 5 0 51 293.411 5 ↓
Mid Mid (pH 6-8) 2.18 6.37 -96.33 3 5 2 56 295.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 2.11 4.69 -43.85 2 5 1 55 294.419 6 ↓
Mid Mid (pH 6-8) 2.11 6.95 -99.42 3 5 2 56 295.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]meth N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 2.11 4.75 -44.27 2 5 1 55 294.419 6 ↓
Mid Mid (pH 6-8) 2.11 6.85 -100.71 3 5 2 56 295.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]methana [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hex…

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) 0.62 0.51 -49.41 3 5 1 66 238.311 3 ↓
Hi High (pH 8-9.5) 0.62 0.11 -7.63 2 5 0 65 237.303 3 ↓
Mid Mid (pH 6-8) 0.62 2.77 -102.66 4 5 2 67 239.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]isoxazol-3-yl]methana [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hex…

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) 0.62 0.58 -49.78 3 5 1 66 238.311 3 ↓
Hi High (pH 8-9.5) 0.62 0.17 -7.75 2 5 0 65 237.303 3 ↓
Mid Mid (pH 6-8) 0.62 2.68 -103.84 4 5 2 67 239.319 3 ↓

Parameters Provided:

ring.id = 253447
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 = 253447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253447&filter.purchasability=annotated

Embed Link to Results