UCSF
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Analogs

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Popular Name: [(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-3-yl]methanamine [(3R)-1-(3,4-dihydro-2H-1,5-benz…

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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) 0.83 5.46 -114.54 4 4 2 51 264.369 3 ↓
Mid Mid (pH 6-8) 0.83 5.08 -41.24 3 4 1 49 263.361 3 ↓

Analogs

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Popular Name: [(3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-3-yl]methanamine [(3S)-1-(3,4-dihydro-2H-1,5-benz…

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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) 0.83 5.37 -114.33 4 4 2 51 264.369 3 ↓
Mid Mid (pH 6-8) 0.83 4.99 -41.45 3 4 1 49 263.361 3 ↓

Analogs

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Popular Name: (2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-yl-ethanamine (2S)-2-(9-chloro-3,4-dihydro-2H-…

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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) 1.71 6.01 -126.67 4 4 2 51 298.814 3 ↓
Hi High (pH 8-9.5) 1.71 6.36 -35.83 3 4 1 49 297.806 3 ↓
Mid Mid (pH 6-8) 1.71 3.94 -48.45 3 4 1 49 297.806 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-yl-ethanamine (2R)-2-(9-chloro-3,4-dihydro-2H-…

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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) 1.71 6.04 -128.83 4 4 2 51 298.814 3 ↓
Hi High (pH 8-9.5) 1.71 5.68 -38.38 3 4 1 49 297.806 3 ↓
Mid Mid (pH 6-8) 1.71 3.93 -51.81 3 4 1 49 297.806 3 ↓

Parameters Provided:

ring.id = 10202
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 = 10202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=10202&filter.purchasability=annotated

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