Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_evnus1l4002e43r52lbp3e4jb3, 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

20054223
20054223
20054225
20054225

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S)-pyrrolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-[(2S)-pyrrolidin-2-yl…

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) 0.89 2.96 -29.01 2 3 1 29 199.318 4 ↓
Mid Mid (pH 6-8) 0.89 3.87 -29.6 2 3 1 26 199.318 4 ↓

Analogs

20054223
20054223
20054225
20054225

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R)-pyrrolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-[(2R)-pyrrolidin-2-yl…

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) 0.89 3.08 -32.99 2 3 1 29 199.318 4 ↓
Mid Mid (pH 6-8) 0.89 4.08 -30 2 3 1 26 199.318 4 ↓

Analogs

52540821
52540821
52540822
52540822
52540825
52540825
52540826
52540826
39080927
39080927

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-1-[(2S)-tetrahydrofuran-2-yl]methanamine N-[[(2S,4S)-4-methoxypyrrolidin-…

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) 0.59 2.84 -31.44 2 4 1 35 229.344 5 ↓
Mid Mid (pH 6-8) 0.59 3.94 -109.21 3 4 2 40 230.352 5 ↓

Analogs

52540821
52540821
52540822
52540822
52540825
52540825
52540826
52540826
39080927
39080927

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-1-[(2R)-tetrahydrofuran-2-yl]methanamine N-[[(2S,4S)-4-methoxypyrrolidin-…

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) 0.59 2.83 -32.02 2 4 1 35 229.344 5 ↓
Mid Mid (pH 6-8) 0.59 3.95 -109.49 3 4 2 40 230.352 5 ↓

Analogs

20054223
20054223
20054225
20054225

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-pyrrolidin-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S)-pyrrolidin-2-yl]methyl]…

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) 1.27 3.78 -29.35 2 3 1 29 213.345 5 ↓
Mid Mid (pH 6-8) 1.27 4.56 -28.47 2 3 1 26 213.345 5 ↓

Analogs

20054223
20054223
20054225
20054225

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-pyrrolidin-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R)-pyrrolidin-2-yl]methyl]…

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) 1.27 3.88 -31.2 2 3 1 29 213.345 5 ↓
Mid Mid (pH 6-8) 1.27 4.72 -28.69 2 3 1 26 213.345 5 ↓

Analogs

52540821
52540821
52540822
52540822
52540825
52540825
52540826
52540826
39080927
39080927

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,4S)-4-methoxypyrrolidin-…

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) 0.97 3.53 -31.17 2 4 1 35 243.371 6 ↓
Mid Mid (pH 6-8) 0.97 4.66 -107.17 3 4 2 40 244.379 6 ↓

Analogs

52540821
52540821
52540822
52540822
52540825
52540825
52540826
52540826
39080927
39080927

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,4S)-4-methoxypyrrolidin-…

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) 0.97 3.88 -30.34 2 4 1 35 243.371 6 ↓
Mid Mid (pH 6-8) 0.97 4.95 -113.53 3 4 2 40 244.379 6 ↓

Parameters Provided:

ring.id = 620213
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 = 620213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=620213&filter.purchasability=annotated

Embed Link to Results