Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_tc1u5bmleo3eiskislo1097hj6, 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: 3-[(3S)-3-methyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3S)-3-methyl-3-piperidyl]-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 0.41 -48.95 4 5 1 78 183.235 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-methyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3R)-3-methyl-3-piperidyl]-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 0.41 -48.99 4 5 1 78 183.235 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-ethyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3S)-3-ethyl-3-piperidyl]-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) -0.10 0.61 -53.42 4 5 1 78 197.262 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-ethyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3R)-3-ethyl-3-piperidyl]-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) -0.10 0.62 -53.24 4 5 1 78 197.262 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-propyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3S)-3-propyl-3-piperidyl]-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) 0.46 1.37 -54.03 4 5 1 78 211.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-propyl-3-piperidyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(3R)-3-propyl-3-piperidyl]-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) 0.46 1.38 -53.72 4 5 1 78 211.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-2-(4-methylpent-3-enyl)-5-[(3R)-3-piperidyl]-1,2,4-triazol-3-one 4-ethyl-2-(4-methylpent-3-enyl)-…

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) 1.41 8.28 -52.99 2 5 1 56 279.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-2-(4-methylpent-3-enyl)-5-[(3S)-3-piperidyl]-1,2,4-triazol-3-one 4-ethyl-2-(4-methylpent-3-enyl)-…

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) 1.41 8.11 -53.06 2 5 1 56 279.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-[1-(2-dimethylaminoethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]-1-piperidyl]acetic 2-[(3R)-3-[1-(2-dimethylaminoeth…

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) -1.58 9.75 -75.03 2 8 1 89 326.421 7 ↓
Hi High (pH 8-9.5) -1.58 7.58 -67.71 1 8 0 88 325.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-[1-(2-dimethylaminoethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]-1-piperidyl]acetic 2-[(3S)-3-[1-(2-dimethylaminoeth…

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) -1.58 9.58 -75.36 2 8 1 89 326.421 7 ↓
Hi High (pH 8-9.5) -1.58 7.42 -66.56 1 8 0 88 325.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-ethyl-5-oxo-3-[(3R)-3-piperidyl]-1,2,4-triazol-1-yl]butanamide 4-[4-ethyl-5-oxo-3-[(3R)-3-piper…

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) -1.27 3.15 -60.74 4 7 1 100 282.368 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-ethyl-5-oxo-3-[(3S)-3-piperidyl]-1,2,4-triazol-1-yl]butanamide 4-[4-ethyl-5-oxo-3-[(3S)-3-piper…

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) -1.27 2.98 -59.68 4 7 1 100 282.368 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-dimethylaminoethyl)-4-ethyl-5-[(3R)-1-isobutyl-3-piperidyl]-1,2,4-triazol-3-one 2-(2-dimethylaminoethyl)-4-ethyl…

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) 1.21 11.17 -90.79 2 6 2 49 325.501 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-dimethylaminoethyl)-4-ethyl-5-[(3S)-1-isobutyl-3-piperidyl]-1,2,4-triazol-3-one 2-(2-dimethylaminoethyl)-4-ethyl…

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) 1.21 10.99 -92.35 2 6 2 49 325.501 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,2-difluoroethyl)-4-ethyl-5-[(3R)-3-piperidyl]-1,2,4-triazol-3-one 2-(2,2-difluoroethyl)-4-ethyl-5-…

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) 0.03 5.82 -56.15 2 5 1 56 261.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-3-piperidyl]-1,2,4-triazol-3-one 2-(2,2-difluoroethyl)-4-ethyl-5-…

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) 0.03 5.65 -55.21 2 5 1 56 261.296 4 ↓

Parameters Provided:

ring.id = 296261
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 = 296261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=296261&filter.purchasability=annotated

Embed Link to Results