UCSF
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Analogs

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Popular Name: (2S)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (2S)-2-[(3,3-dimethylmorpholin-4…

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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) 2.34 2.76 -5.79 1 4 0 34 262.353 2 ↓
Mid Mid (pH 6-8) 2.34 4.93 -33.84 2 4 1 35 263.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3,3-dimethylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (2R)-2-[(3,3-dimethylmorpholin-4…

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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) 2.34 2.83 -5.76 1 4 0 34 262.353 2 ↓
Mid Mid (pH 6-8) 2.34 4.94 -33.65 2 4 1 35 263.361 2 ↓

Analogs

37874974
37874974
37874975
37874975
20071435
20071435
3888918
3888918

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Popular Name: (2S)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (2S)-2-[[(2S,6S)-2,6-dimethylmor…

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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) 2.26 3.68 -5.81 1 4 0 34 262.353 2 ↓
Mid Mid (pH 6-8) 2.26 5.6 -37.56 2 4 1 35 263.361 2 ↓

Analogs

20071435
20071435
3888918
3888918

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Popular Name: (2S)-2-[[(6R)-2,2,6-trimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (2S)-2-[[(6R)-2,2,6-trimethylmor…

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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) 2.70 4.17 -5.94 1 4 0 34 276.38 2 ↓
Mid Mid (pH 6-8) 2.70 6.2 -37.67 2 4 1 35 277.388 2 ↓

Analogs

20071435
20071435
3888918
3888918

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(6S)-2,2,6-trimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (2S)-2-[[(6S)-2,2,6-trimethylmor…

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) 2.70 4.26 -5.89 1 4 0 34 276.38 2 ↓
Mid Mid (pH 6-8) 2.70 6.24 -37.5 2 4 1 35 277.388 2 ↓

Parameters Provided:

ring.id = 541517
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 = 541517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541517&filter.purchasability=annotated

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