UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44684498
44684498
44684501
44684501
44684503
44684503
44684506
44684506
45653807
45653807

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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) 2.00 5.01 -44.87 2 4 1 38 277.388 5 ↓
Hi High (pH 8-9.5) 2.00 3.94 -5.6 1 4 0 34 276.38 5 ↓
Mid Mid (pH 6-8) 2.00 7.48 -120.95 3 4 2 40 278.396 5 ↓

Analogs

44684498
44684498
44684501
44684501
44684503
44684503
44684506
44684506
45653807
45653807

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-(2,3-dihydro-1,4-benzodio…

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) 2.00 5.01 -44.61 2 4 1 38 277.388 5 ↓
Hi High (pH 8-9.5) 2.00 3.92 -4.65 1 4 0 34 276.38 5 ↓
Mid Mid (pH 6-8) 2.00 7.49 -120.86 3 4 2 40 278.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrolidin-1-yl-ethanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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) 1.44 6.88 -121.1 3 4 2 40 264.369 5 ↓
Mid Mid (pH 6-8) 1.44 5.37 -38.14 2 4 1 35 263.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-pyrrolidin-1-yl-ethanamine N-[(8-chloro-2,3-dihydro-1,4-ben…

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) 2.24 7.42 -124.32 3 4 2 40 298.814 5 ↓
Mid Mid (pH 6-8) 2.24 4.97 -46.5 2 4 1 38 297.806 5 ↓
Mid Mid (pH 6-8) 2.24 6.06 -37.73 2 4 1 35 297.806 5 ↓

Parameters Provided:

ring.id = 24748
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 = 24748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24748&filter.purchasability=annotated

Embed Link to Results