Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_oama88phokvf7sb26r6j9a05e7, 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: (Z)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (Z)-N-[(4-ethyl-5-sulfanyl-1,2,4…

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) 1.93 9.37 -14.47 2 5 0 63 370.4 6 ↓
Mid Mid (pH 6-8) 2.66 9.15 -44.61 1 5 -1 60 369.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3,5-dimethoxyphenyl)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(3,5-dimethoxyphenyl)-N-[(…

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) 1.20 6.27 -16.05 2 7 0 81 348.428 7 ↓
Mid Mid (pH 6-8) 1.93 6.05 -46.52 1 7 -1 78 347.42 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-acetamidophenyl)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(4-acetamidophenyl)-N-[(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) 0.38 6.57 -19.95 3 7 0 92 345.428 6 ↓
Mid Mid (pH 6-8) 1.10 6.34 -51.72 2 7 -1 89 344.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-methyl-phenyl)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(3-chloro-4-methyl-phenyl)…

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) 2.21 8.77 -14.9 2 5 0 63 336.848 5 ↓
Mid Mid (pH 6-8) 2.94 8.53 -44.13 1 5 -1 60 335.84 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-(3-isopropoxyphenyl)prop-2-enamide (E)-N-[(4-ethyl-5-sulfanyl-1,2,4…

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) 1.93 8.51 -15.68 2 6 0 72 346.456 7 ↓
Mid Mid (pH 6-8) 2.66 8.29 -45.36 1 6 -1 69 345.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(5-bromo-2-methoxy-phenyl)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(5-bromo-2-methoxy-phenyl)…

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) 1.77 7.66 -15.23 2 6 0 72 397.298 6 ↓
Mid Mid (pH 6-8) 2.50 7.43 -46.11 1 6 -1 69 396.29 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (E)-N-[(4-ethyl-5-sulfanyl-1,2,4…

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) 1.12 8.38 -19.39 2 8 0 109 333.373 6 ↓
Mid Mid (pH 6-8) 1.84 8.15 -47.13 1 8 -1 106 332.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-[2-[(1R)-1-methylpropoxy]phenyl]prop-2-enami (E)-N-[(4-ethyl-5-sulfanyl-1,2,4…

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) 2.23 9.39 -15.68 2 6 0 72 360.483 8 ↓
Mid Mid (pH 6-8) 2.96 9.18 -46.62 1 6 -1 69 359.475 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-[2-[(1S)-1-methylpropoxy]phenyl]prop-2-enami (E)-N-[(4-ethyl-5-sulfanyl-1,2,4…

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) 2.23 9.39 -15.64 2 6 0 72 360.483 8 ↓
Mid Mid (pH 6-8) 2.96 9.18 -46.64 1 6 -1 69 359.475 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-e (E)-3-[2-chloro-5-(trifluorometh…

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) 2.48 9.09 -14.75 2 5 0 63 390.818 6 ↓
Mid Mid (pH 6-8) 3.21 8.87 -44.82 1 5 -1 60 389.81 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-methyl-phenyl)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(3-chloro-4-methyl-phenyl)…

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) 2.58 8.98 -12.82 2 5 0 63 350.875 5 ↓
Mid Mid (pH 6-8) 3.30 8.79 -43.38 1 5 -1 60 349.867 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-isopropoxyphenyl)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(3-isopropoxyphenyl)-N-[(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) 2.29 8.73 -14.15 2 6 0 72 360.483 7 ↓
Mid Mid (pH 6-8) 3.02 8.53 -43.46 1 6 -1 69 359.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2,5-dichlorophenyl)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(2,5-dichlorophenyl)-N-[(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) 2.62 8.83 -13.08 2 5 0 63 371.293 5 ↓
Mid Mid (pH 6-8) 3.35 8.63 -42.87 1 5 -1 60 370.285 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-ena (E)-N-[(4-isopropyl-5-sulfanyl-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) 0.75 4.66 -47.35 2 8 -1 111 394.502 7 ↓
Mid Mid (pH 6-8) 1.48 4.47 -86.16 1 8 -2 108 393.494 7 ↓
Lo Low (pH 4.5-6) 0.75 4.51 -21.25 3 8 0 109 395.51 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2,6-dichlorophenyl)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(2,6-dichlorophenyl)-N-[(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) 2.60 8.8 -12.84 2 5 0 63 371.293 5 ↓
Mid Mid (pH 6-8) 3.33 8.61 -43.68 1 5 -1 60 370.285 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enami (E)-N-[(4-isopropyl-5-sulfanyl-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) 2.26 7.75 -15.12 2 6 0 72 386.399 7 ↓
Mid Mid (pH 6-8) 2.99 7.55 -44.45 1 6 -1 69 385.391 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-tert-butylphenyl)-N-[(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (E)-3-(4-tert-butylphenyl)-N-[(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) 3.23 10.21 -12.46 2 5 0 63 358.511 6 ↓
Mid Mid (pH 6-8) 3.96 10.01 -42.58 1 5 -1 60 357.503 6 ↓

Parameters Provided:

ring.id = 305586
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 = 305586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=305586&filter.purchasability=annotated

Embed Link to Results