UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.00 4.65 -6.92 2 4 0 50 256.305 2 ↓
Lo Low (pH 4.5-6) 3.00 5.03 -43.52 3 4 1 55 257.313 2 ↓

Analogs

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Popular Name: 6-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.00 4.24 -6.62 2 4 0 50 256.305 2 ↓
Lo Low (pH 4.5-6) 3.00 4.8 -47.16 3 4 1 55 257.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.00 4.47 -6.54 2 4 0 50 256.305 2 ↓
Lo Low (pH 4.5-6) 3.00 4.92 -43.95 3 4 1 55 257.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.00 4.35 -6.47 2 4 0 50 256.305 2 ↓
Lo Low (pH 4.5-6) 3.00 4.78 -46.45 3 4 1 55 257.313 2 ↓

Analogs

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Popular Name: (2R)-6-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1R,5R,6R)-6-bicyclo[3.…

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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) 3.36 5.44 -6.41 2 4 0 50 270.332 2 ↓
Lo Low (pH 4.5-6) 3.36 5.82 -43.12 3 4 1 55 271.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1R,5R,6R)-6-bicyclo[3.…

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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) 3.36 5.33 -6.58 2 4 0 50 270.332 2 ↓
Lo Low (pH 4.5-6) 3.36 5.7 -43.4 3 4 1 55 271.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1R,5R,6S)-6-bicyclo[3.…

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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) 3.36 5 -6.11 2 4 0 50 270.332 2 ↓
Lo Low (pH 4.5-6) 3.36 5.58 -47 3 4 1 55 271.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1R,5R,6S)-6-bicyclo[3.…

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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) 3.36 4.9 -6.21 2 4 0 50 270.332 2 ↓
Lo Low (pH 4.5-6) 3.36 5.48 -47.19 3 4 1 55 271.34 2 ↓

Parameters Provided:

ring.id = 549212
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 = 549212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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