UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35501752
35501752

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Popular Name: 6-[(R)-cyclopropyl(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-cyclopropyl(methylamino)m…

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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) 1.57 3.73 -46.86 3 4 1 55 233.291 3 ↓

Analogs

35501751
35501751

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Popular Name: 6-[(S)-cyclopropyl(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-cyclopropyl(methylamino)m…

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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) 1.57 3.73 -47.03 3 4 1 55 233.291 3 ↓

Analogs

35501782
35501782
35501783
35501783
35501784
35501784

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Popular Name: 6-[(S)-methylamino-[(1S,2R)-2-methylcyclopropyl]methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-[(1S,2R)-2-me…

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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) 2.18 3.69 -48.28 3 4 1 55 247.318 3 ↓

Analogs

35501783
35501783
35501784
35501784
35501781
35501781

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Popular Name: 6-[(S)-methylamino-[(1S,2S)-2-methylcyclopropyl]methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-[(1S,2S)-2-me…

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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) 2.18 4.4 -47.61 3 4 1 55 247.318 3 ↓

Analogs

35501784
35501784
35501781
35501781
35501782
35501782

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-methylamino-[(1R,2R)-2-methylcyclopropyl]methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-[(1R,2R)-2-me…

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) 2.18 4.74 -48.27 3 4 1 55 247.318 3 ↓

Analogs

35501781
35501781
35501782
35501782
35501783
35501783

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-methylamino-[(1R,2S)-2-methylcyclopropyl]methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-[(1R,2S)-2-me…

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) 2.18 3.91 -48.13 3 4 1 55 247.318 3 ↓

Parameters Provided:

ring.id = 18310
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 = 18310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18310&filter.purchasability=annotated

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