Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_b4e4jop5ec03hncj9l7hf7dgb5, 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: (5R)-5-benzyl-3-(3,4-dimethylphenyl)-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-5H-imida (5R)-5-benzyl-3-(3,4-dimethylphe…

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) 4.72 15.97 -9.89 0 6 0 44 483.66 7 ↓
Mid Mid (pH 6-8) 2.25 15.55 -40.11 2 6 1 55 484.668 7 ↓
Mid Mid (pH 6-8) 2.25 17.73 -18.68 1 6 0 54 483.66 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-benzyl-3-(3,4-dimethylphenyl)-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-5H-imida (5S)-5-benzyl-3-(3,4-dimethylphe…

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) 4.72 15.78 -9.95 0 6 0 44 483.66 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(m-tolyl)-5H-imidazol-4-one (5R)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 4.32 16.09 -12.68 1 6 0 46 470.641 7 ↓
Mid Mid (pH 6-8) 1.85 14.89 -40.03 2 6 1 55 470.641 7 ↓
Mid Mid (pH 6-8) 1.85 17.06 -18.63 1 6 0 54 469.633 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(m-tolyl)-5H-imidazol-4-one (5S)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 4.32 15.11 -9.92 0 6 0 44 469.633 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(3-ethylphenyl)-5H-imidazol-4 (5R)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 4.79 16.06 -9.89 0 6 0 44 483.66 8 ↓
Mid Mid (pH 6-8) 2.32 15.65 -40.53 2 6 1 55 484.668 8 ↓
Mid Mid (pH 6-8) 2.32 17.83 -18.88 1 6 0 54 483.66 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(3-ethylphenyl)-5H-imidazol-4 (5S)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 4.79 16.86 -12.12 1 6 0 46 484.668 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-5H-imidazol (5R)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 3.91 13.81 -12.7 0 7 0 53 485.632 8 ↓
Mid Mid (pH 6-8) 1.43 15.62 -21.02 1 7 0 63 485.632 8 ↓
Mid Mid (pH 6-8) 1.43 17.93 -74.76 2 7 1 65 486.64 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-benzyl-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-5H-imidazol (5S)-5-benzyl-2-[4-[2-(2,5-dimet…

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) 3.91 13.88 -12.38 0 7 0 53 485.632 8 ↓

Parameters Provided:

ring.id = 90891
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 = 90891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90891&filter.purchasability=annotated

Embed Link to Results