Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_30q243cnhmmvg1o18iebo9klh1, 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: (3S)-4-(2-methoxybenzoyl)-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-methoxybenzoyl)-N-(2-p…

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) 2.59 5.75 -13.37 1 7 0 81 409.486 5 ↓
Lo Low (pH 4.5-6) 2.59 6.14 -52.63 2 7 1 82 410.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-methoxybenzoyl)-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-methoxybenzoyl)-N-(2-p…

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) 2.59 5.82 -15.73 1 7 0 81 409.486 5 ↓
Lo Low (pH 4.5-6) 2.59 6.25 -54.2 2 7 1 82 410.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(4-fluorobenzoyl)-8-methy…

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) 1.97 7.47 -14.51 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 1.97 7.87 -49.96 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(4-fluorobenzoyl)-8-methy…

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) 1.97 6.43 -10.79 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 1.97 6.92 -47.94 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-methyl-4-(3-nitrobenzoyl)-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-8-methyl-4-(3-nitrobenzoyl)…

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) 1.74 7.21 -14.92 1 9 0 117 438.484 5 ↓
Lo Low (pH 4.5-6) 1.74 7.51 -61.57 2 9 1 119 439.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-methyl-4-(3-nitrobenzoyl)-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-8-methyl-4-(3-nitrobenzoyl)…

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) 1.74 7.06 -18.17 1 9 0 117 438.484 5 ↓
Lo Low (pH 4.5-6) 1.74 7.54 -62.64 2 9 1 119 439.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-chlorobenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3-chlorobenzoyl)-8-methy…

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) 2.46 7.02 -10.76 1 6 0 72 427.932 4 ↓
Lo Low (pH 4.5-6) 2.46 7.33 -52.51 2 6 1 73 428.94 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-chlorobenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3-chlorobenzoyl)-8-methy…

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) 2.46 6.88 -12.98 1 6 0 72 427.932 4 ↓
Lo Low (pH 4.5-6) 2.46 7.37 -53.28 2 6 1 73 428.94 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(2-methoxybenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(2-methoxybenzoyl)-8-meth…

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) 2.36 7.64 -21.9 1 7 0 81 423.513 5 ↓
Lo Low (pH 4.5-6) 2.36 8.05 -53.91 2 7 1 82 424.521 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(2-methoxybenzoyl)-8-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(2-methoxybenzoyl)-8-meth…

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) 2.36 6.45 -14.97 1 7 0 81 423.513 5 ↓
Lo Low (pH 4.5-6) 2.36 6.94 -53.11 2 7 1 82 424.521 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9R)-4-(2-fluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S,5R,9R)-4-(2-fluorobenzoyl)-9…

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) 2.16 7.74 -23.2 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 2.16 8.15 -56.13 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9S)-4-(2-fluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S,5R,9S)-4-(2-fluorobenzoyl)-9…

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) 2.16 6.57 -13.63 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 2.16 6.87 -56.39 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9R)-4-(2-fluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S,5S,9R)-4-(2-fluorobenzoyl)-9…

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) 2.16 6.57 -13.77 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 2.16 6.87 -56.67 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9S)-4-(2-fluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamid (3S,5S,9S)-4-(2-fluorobenzoyl)-9…

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) 2.16 7.74 -22.97 1 6 0 72 411.477 4 ↓
Lo Low (pH 4.5-6) 2.16 8.15 -56.09 2 6 1 73 412.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9R)-9-methyl-N-(2-pyridylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3 (3S,5R,9R)-9-methyl-N-(2-pyridyl…

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) 2.91 8.4 -15.35 1 6 0 72 461.484 5 ↓
Lo Low (pH 4.5-6) 2.91 8.8 -45.73 2 6 1 73 462.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9S)-9-methyl-N-(2-pyridylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3 (3S,5R,9S)-9-methyl-N-(2-pyridyl…

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) 2.91 7.52 -11.78 1 6 0 72 461.484 5 ↓
Lo Low (pH 4.5-6) 2.91 7.82 -55.07 2 6 1 73 462.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9R)-9-methyl-N-(2-pyridylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3 (3S,5S,9R)-9-methyl-N-(2-pyridyl…

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) 2.91 7.53 -11.82 1 6 0 72 461.484 5 ↓
Lo Low (pH 4.5-6) 2.91 7.83 -55.34 2 6 1 73 462.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9S)-9-methyl-N-(2-pyridylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3 (3S,5S,9S)-9-methyl-N-(2-pyridyl…

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) 2.91 8.4 -15.12 1 6 0 72 461.484 5 ↓
Lo Low (pH 4.5-6) 2.91 8.8 -45.66 2 6 1 73 462.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9R)-4-(3,5-difluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carbox (3S,5R,9R)-4-(3,5-difluorobenzoy…

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) 2.30 7.53 -13.82 1 6 0 72 429.467 4 ↓
Lo Low (pH 4.5-6) 2.30 7.93 -47.35 2 6 1 73 430.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9S)-4-(3,5-difluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carbox (3S,5R,9S)-4-(3,5-difluorobenzoy…

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) 2.30 6.81 -9.58 1 6 0 72 429.467 4 ↓
Lo Low (pH 4.5-6) 2.30 6.73 -45.36 2 6 1 73 430.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9R)-4-(3,5-difluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carbox (3S,5S,9R)-4-(3,5-difluorobenzoy…

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) 2.30 6.83 -9.73 1 6 0 72 429.467 4 ↓
Lo Low (pH 4.5-6) 2.30 6.75 -45.45 2 6 1 73 430.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9S)-4-(3,5-difluorobenzoyl)-9-methyl-N-(2-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carbox (3S,5S,9S)-4-(3,5-difluorobenzoy…

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) 2.30 7.53 -13.64 1 6 0 72 429.467 4 ↓
Lo Low (pH 4.5-6) 2.30 7.93 -47.35 2 6 1 73 430.475 4 ↓

Parameters Provided:

ring.id = 20838
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 = 20838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20838&filter.purchasability=annotated

Embed Link to Results