Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_iq7jribv04dtvo4vo6ml7m6d90, 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: ethyl 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) 1.96 7.4 -32.91 1 5 1 43 299.435 7 ↓
Mid Mid (pH 6-8) 1.96 5.35 -8.22 0 5 0 42 298.427 7 ↓
Lo Low (pH 4.5-6) 1.96 9.26 -95.98 2 5 2 44 300.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 1.96 7.29 -32.43 1 5 1 43 299.435 7 ↓
Mid Mid (pH 6-8) 1.96 4.8 -4.72 0 5 0 42 298.427 7 ↓
Lo Low (pH 4.5-6) 1.96 9.17 -93.29 2 5 2 44 300.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(2S)-4-ethylmorpholin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2R)-1-[[(2S)-4-ethylmorpholin-2…

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) 1.00 3.58 -37.6 2 5 1 46 324.367 6 ↓
Hi High (pH 8-9.5) 1.19 -1.05 -45.34 0 5 -1 51 322.351 6 ↓
Hi High (pH 8-9.5) 1.00 1.42 -9.6 1 5 0 45 323.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(2R)-4-ethylmorpholin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2R)-1-[[(2R)-4-ethylmorpholin-2…

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) 1.00 3.85 -34.4 2 5 1 46 324.367 6 ↓
Hi High (pH 8-9.5) 1.19 -0.75 -41.26 0 5 -1 51 322.351 6 ↓
Hi High (pH 8-9.5) 1.00 1.73 -7.55 1 5 0 45 323.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(2R)-4-isobutylmorpholin-2-yl]methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(2R)-4-isobutylmorpholi…

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) 1.32 6.91 -44.32 1 5 0 57 284.4 5 ↓
Lo Low (pH 4.5-6) 1.32 8.92 -98.32 2 5 1 58 285.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(2S)-4-isobutylmorpholin-2-yl]methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(2S)-4-isobutylmorpholi…

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) 1.32 6.72 -46.83 1 5 0 57 284.4 5 ↓
Lo Low (pH 4.5-6) 1.32 8.73 -101.79 2 5 1 58 285.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[[(2R)-4-isobutylmorpholin-2-yl]methyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(2R)-4-isobutyl…

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) 1.66 7.49 -45.66 1 5 0 57 298.427 6 ↓
Lo Low (pH 4.5-6) 1.66 9.5 -96.23 2 5 1 58 299.435 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[[(2R)-4-isobutylmorpholin-2-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(2R)-4-isobutyl…

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) 1.66 7.42 -42.37 1 5 0 57 298.427 6 ↓
Lo Low (pH 4.5-6) 1.66 9.43 -96.51 2 5 1 58 299.435 6 ↓

Parameters Provided:

ring.id = 9350
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 = 9350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9350&filter.purchasability=annotated

Embed Link to Results