UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32077430
32077430
32077466
32077466
19821502
19821502
32075112
32075112

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Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3R)-3-methyl-1-piperidyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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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) 0.38 6.84 -38.25 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.38 7.21 -138.14 4 4 2 51 292.423 3 ↓

Analogs

32077430
32077430
32077466
32077466
19821502
19821502
32075112
32075112

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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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) 0.38 6.84 -38.18 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.38 7.26 -138.01 4 4 2 51 292.423 3 ↓

Analogs

32077421
32077421
32077424
32077424
19821502
19821502
32077430
32077430

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2R)-2-methyl-1-piperidyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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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) 0.47 6.76 -36.14 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.47 7.16 -133.71 4 4 2 51 292.423 3 ↓

Analogs

32077421
32077421
32077424
32077424
19821502
19821502
32077430
32077430

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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) 0.47 7.16 -36.61 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.47 6.84 -127.92 4 4 2 51 292.423 3 ↓

Parameters Provided:

ring.id = 122437
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 = 122437 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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