Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_mlsmu9vtandibjp6466d58srs6, 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: (1R)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-(1H-imidazol-4-yl)ethanamine (1R)-1-(5-ethyl-2-methyl-1,2,4-t…

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) -2.25 3.74 -38.1 4 6 1 87 221.288 4 ↓
Mid Mid (pH 6-8) -2.25 3.13 -10.92 3 6 0 85 220.28 4 ↓
Mid Mid (pH 6-8) -2.25 3.28 -40.79 4 6 1 87 221.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-(1H-imidazol-4-yl)ethanamine (1S)-1-(5-ethyl-2-methyl-1,2,4-t…

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) -2.25 3.06 -41.76 4 6 1 87 221.288 4 ↓
Mid Mid (pH 6-8) -2.25 3.24 -44.27 4 6 1 87 221.288 4 ↓
Mid Mid (pH 6-8) -2.25 2.75 -10.29 3 6 0 85 220.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(1H-imidazol-4-yl)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)ethanamine (1R)-2-(1H-imidazol-4-yl)-1-(2-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) -1.75 4.51 -38.06 4 6 1 87 235.315 5 ↓
Mid Mid (pH 6-8) -1.75 4.04 -40.64 4 6 1 87 235.315 5 ↓
Mid Mid (pH 6-8) -1.75 4.17 -11.09 3 6 0 85 234.307 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1H-imidazol-4-yl)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)ethanamine (1S)-2-(1H-imidazol-4-yl)-1-(2-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) -1.75 3.83 -41.75 4 6 1 87 235.315 5 ↓
Mid Mid (pH 6-8) -1.75 3.56 -9.47 3 6 0 85 234.307 5 ↓
Mid Mid (pH 6-8) -1.75 4.01 -44.12 4 6 1 87 235.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(1H-imidazol-4-yl)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)ethanamine (1R)-2-(1H-imidazol-4-yl)-1-(5-i…

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 4.19 -37.89 4 6 1 87 235.315 4 ↓
Mid Mid (pH 6-8) -1.77 3.73 -44.46 4 6 1 87 235.315 4 ↓
Mid Mid (pH 6-8) -1.77 3.58 -10.9 3 6 0 85 234.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1H-imidazol-4-yl)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)ethanamine (1S)-2-(1H-imidazol-4-yl)-1-(5-i…

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 3.51 -41.46 4 6 1 87 235.315 4 ↓
Mid Mid (pH 6-8) -1.77 3.21 -10.15 3 6 0 85 234.307 4 ↓
Mid Mid (pH 6-8) -1.77 3.77 -40.35 4 6 1 87 235.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-2-(1H-imidazol-4-yl)ethanamine (1R)-1-(5-tert-butyl-2-methyl-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) -1.10 4.75 -37.94 4 6 1 87 249.342 4 ↓
Mid Mid (pH 6-8) -1.10 4.28 -44.25 4 6 1 87 249.342 4 ↓
Mid Mid (pH 6-8) -1.10 4.13 -10.66 3 6 0 85 248.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-2-(1H-imidazol-4-yl)ethanamine (1S)-1-(5-tert-butyl-2-methyl-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) -1.10 4.06 -41.68 4 6 1 87 249.342 4 ↓
Mid Mid (pH 6-8) -1.10 3.75 -10.1 3 6 0 85 248.334 4 ↓
Mid Mid (pH 6-8) -1.10 4.32 -40.07 4 6 1 87 249.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(1H-imidazol-4-yl)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)ethanamine (1R)-2-(1H-imidazol-4-yl)-1-(5-i…

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) -1.51 5.03 -38 4 6 1 87 249.342 5 ↓
Mid Mid (pH 6-8) -1.51 4.41 -10.36 3 6 0 85 248.334 5 ↓
Mid Mid (pH 6-8) -1.51 4.57 -40.2 4 6 1 87 249.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1H-imidazol-4-yl)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)ethanamine (1S)-2-(1H-imidazol-4-yl)-1-(5-i…

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) -1.51 4.34 -41.64 4 6 1 87 249.342 5 ↓
Mid Mid (pH 6-8) -1.51 4.53 -43.7 4 6 1 87 249.342 5 ↓
Mid Mid (pH 6-8) -1.51 4.04 -9.7 3 6 0 85 248.334 5 ↓

Parameters Provided:

ring.id = 143410
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 = 143410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143410&filter.purchasability=annotated

Embed Link to Results