Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_p8iqh2o1o3qo9v4d6akj0pvme5, 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: (3R)-1-[(2R)-2-amino-2-(1,3-benzodioxol-5-yl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(2R)-2-amino-2-(1,3-benz…

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) -0.50 2.98 -39 3 5 1 52 278.376 4 ↓
Hi High (pH 8-9.5) -0.50 0.48 -5.59 2 5 0 51 277.368 4 ↓
Hi High (pH 8-9.5) -0.50 1.24 -47.94 3 5 1 53 278.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R)-2-amino-2-(1,3-benzodioxol-5-yl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(2R)-2-amino-2-(1,3-benz…

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) -0.50 3.3 -40.29 3 5 1 52 278.376 4 ↓
Hi High (pH 8-9.5) -0.50 0.87 -5.57 2 5 0 51 277.368 4 ↓
Hi High (pH 8-9.5) -0.50 0.85 -54.98 3 5 1 53 278.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(methylamino)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(2R)-2-(1,3-benzodioxol-…

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 4.89 -96.05 3 5 2 43 293.411 5 ↓
Hi High (pH 8-9.5) 1.75 2.5 -48.62 2 5 1 42 292.403 5 ↓
Hi High (pH 8-9.5) 1.75 1.62 -4.63 1 5 0 37 291.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(methylamino)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(2S)-2-(1,3-benzodioxol-…

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 5.46 -99.2 3 5 2 43 293.411 5 ↓
Hi High (pH 8-9.5) 1.75 3.07 -42.11 2 5 1 42 292.403 5 ↓
Hi High (pH 8-9.5) 1.75 1.35 -5.36 1 5 0 37 291.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.20 2.75 -42.56 2 5 1 46 279.36 4 ↓
Mid Mid (pH 6-8) 1.20 2.63 -39.57 2 5 1 46 279.36 4 ↓
Lo Low (pH 4.5-6) 1.20 5.15 -115.2 3 5 2 48 280.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.20 3 -43.47 2 5 1 46 279.36 4 ↓
Mid Mid (pH 6-8) 1.20 2.96 -40 2 5 1 46 279.36 4 ↓
Lo Low (pH 4.5-6) 1.20 5.39 -115.25 3 5 2 48 280.368 4 ↓

Parameters Provided:

ring.id = 176057
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 = 176057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=176057&filter.purchasability=annotated

Embed Link to Results