Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ntohsgs5p1v9t3ac20dt41eiu4, 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

43897660
43897660
45685357
45685357
45685358
45685358
23069535
23069535
19861976
19861976

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine (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) -0.08 2.76 -53.08 3 5 1 59 279.36 3 ↓
Hi High (pH 8-9.5) -0.08 2.34 -6.24 2 5 0 57 278.352 3 ↓
Lo Low (pH 4.5-6) -0.08 4.39 -143.36 4 5 2 60 280.368 3 ↓

Analogs

42250178
42250178

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R)-2-ethylmorpholin-4-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) 1.76 1.6 -7.92 1 5 0 51 279.336 4 ↓
Mid Mid (pH 6-8) 1.76 3.9 -45.32 2 5 1 52 280.344 4 ↓

Analogs

42250173
42250173

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S)-2-ethylmorpholin-4-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) 1.76 1.62 -8.02 1 5 0 51 279.336 4 ↓
Mid Mid (pH 6-8) 1.76 3.9 -45.27 2 5 1 52 280.344 4 ↓

Analogs

42250613
42250613
42250618
42250618
42250621
42250621

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-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) 2.12 2.28 -7.53 1 5 0 51 293.363 4 ↓
Mid Mid (pH 6-8) 2.12 4.16 -42.1 2 5 1 52 294.371 4 ↓

Analogs

42250618
42250618
42250621
42250621
42250608
42250608

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-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) 2.12 2.35 -7.4 1 5 0 51 293.363 4 ↓
Mid Mid (pH 6-8) 2.12 4.56 -42.7 2 5 1 52 294.371 4 ↓

Analogs

42250621
42250621
42250608
42250608
42250613
42250613

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-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) 2.12 2 -7.88 1 5 0 51 293.363 4 ↓
Mid Mid (pH 6-8) 2.12 4.21 -42.58 2 5 1 52 294.371 4 ↓

Analogs

42250608
42250608
42250613
42250613
42250618
42250618

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-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) 2.12 2.61 -7.12 1 5 0 51 293.363 4 ↓
Mid Mid (pH 6-8) 2.12 4.53 -42.24 2 5 1 52 294.371 4 ↓

Parameters Provided:

ring.id = 122700
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 = 122700 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122700&filter.purchasability=annotated

Embed Link to Results