Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ts72qs2mlv6lbnmb0886vkd2f7, 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-[(5-bromo-2-methoxy-phenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one 3-[(5-bromo-2-methoxy-phenyl)met…

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) 2.79 6.58 -9.06 1 5 0 60 344.234 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-(m-tolylmethylsulfanyl)-1H-1,2,4-triazol-5-one 4-butyl-3-(m-tolylmethylsulfanyl…

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) 3.48 8.79 -7.83 1 4 0 51 277.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-3-[(3,5-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one 4-butyl-3-[(3,5-dimethylphenyl)m…

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) 3.88 9.45 -7.75 1 4 0 51 291.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-2-fluoro-phenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[(4-bromo-2-fluoro-phenyl)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) 2.77 7.08 -10.2 1 5 0 60 376.251 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[(4-fluorophenyl)methylsulfany…

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) 2.04 6.49 -10.65 1 5 0 60 297.355 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-bromophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one 3-[(2-bromophenyl)methylsulfanyl…

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) 2.63 6.94 -9.88 1 5 0 60 358.261 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide 4-[(4-methyl-5-oxo-1H-1,2,4-tria…

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) 0.00 2.51 -16.49 4 7 0 106 279.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-isopropoxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one 3-[(4-isopropoxyphenyl)methylsul…

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) 2.41 6.5 -9.38 1 5 0 60 279.365 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5-bromo-2-fluoro-phenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-ol 5-[(5-bromo-2-fluoro-phenyl)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) 3.40 8 -8.13 1 4 0 51 346.225 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-bromo-2-fluoro-phenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one 3-[(5-bromo-2-fluoro-phenyl)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) 3.96 8.77 -8.07 1 4 0 51 360.252 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-bromo-2-fluoro-phenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one 3-[(5-bromo-2-fluoro-phenyl)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) 2.52 6.28 -8.43 1 4 0 51 318.171 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-bromo-4-fluoro-phenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one 3-[(3-bromo-4-fluoro-phenyl)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) 3.96 8.79 -10.01 1 4 0 51 360.252 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-fluoro-2-nitro-phenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one 3-[(5-fluoro-2-nitro-phenyl)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) 1.67 6.3 -11.79 1 7 0 97 284.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one 4-methyl-3-[(2-methyl-3-nitro-ph…

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) 1.93 6.84 -13.68 1 7 0 97 280.309 4 ↓

Parameters Provided:

ring.id = 184770
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 = 184770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=184770&filter.purchasability=annotated

Embed Link to Results