UCSF
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Analogs

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Popular Name: (5S)-8-bromo-N-(2-morpholinoethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2-morpholinoethy…

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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) 1.85 4.38 -3.7 1 4 0 34 355.276 4 ↓
Mid Mid (pH 6-8) 1.85 5.33 -40.99 2 4 1 38 356.284 4 ↓
Lo Low (pH 4.5-6) 1.85 6.65 -35.47 2 4 1 35 356.284 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-(2-morpholinoethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2-morpholinoethy…

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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) 1.85 4.33 -5.05 1 4 0 34 355.276 4 ↓
Mid Mid (pH 6-8) 1.85 5.33 -40.98 2 4 1 38 356.284 4 ↓
Lo Low (pH 4.5-6) 1.85 6.6 -37.38 2 4 1 35 356.284 4 ↓

Analogs

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Popular Name: (5S)-9-methyl-N-(2-morpholinoethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-(2-morpholinoeth…

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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) 1.47 4.52 -3.87 1 4 0 34 290.407 4 ↓
Mid Mid (pH 6-8) 1.47 5.44 -37.15 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 1.47 6.78 -33.48 2 4 1 35 291.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-(2-morpholinoethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-(2-morpholinoeth…

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) 1.47 4.47 -5.09 1 4 0 34 290.407 4 ↓
Mid Mid (pH 6-8) 1.47 5.45 -36.77 2 4 1 38 291.415 4 ↓
Lo Low (pH 4.5-6) 1.47 6.73 -35.48 2 4 1 35 291.415 4 ↓

Parameters Provided:

ring.id = 548044
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 = 548044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548044&filter.purchasability=annotated

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