UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanone (2S)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 2.56 8.81 -35.28 1 3 1 31 260.357 2 ↓
Mid Mid (pH 6-8) 2.56 7.19 -7.93 0 3 0 30 259.349 2 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanone (2R)-2-(3,5-dihydro-2H-1,4-benzo…

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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) 2.56 8.81 -35.28 1 3 1 31 260.357 2 ↓
Mid Mid (pH 6-8) 2.56 7.2 -7.94 0 3 0 30 259.349 2 ↓

Analogs

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Popular Name: (2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.57 9.43 -35.72 1 3 1 31 274.384 2 ↓
Mid Mid (pH 6-8) 2.57 7.81 -7.72 0 3 0 30 273.376 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.57 9.07 -41.1 1 3 1 31 274.384 2 ↓
Mid Mid (pH 6-8) 2.57 7.18 -8.61 0 3 0 30 273.376 2 ↓

Analogs

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Popular Name: (2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.57 9.21 -35.26 1 3 1 31 274.384 2 ↓
Mid Mid (pH 6-8) 2.57 7.59 -7.66 0 3 0 30 273.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.57 9.43 -35.72 1 3 1 31 274.384 2 ↓
Mid Mid (pH 6-8) 2.57 7.81 -7.73 0 3 0 30 273.376 2 ↓

Analogs

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Popular Name: (2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanone (2S,4R)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.26 10.07 -36.09 1 3 1 31 288.411 3 ↓
Mid Mid (pH 6-8) 3.26 8.45 -7.62 0 3 0 30 287.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanone (2S,4S)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.26 9.71 -41.44 1 3 1 31 288.411 3 ↓
Mid Mid (pH 6-8) 3.26 7.82 -8.47 0 3 0 30 287.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanone (2R,4R)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.26 9.69 -41.97 1 3 1 31 288.411 3 ↓
Mid Mid (pH 6-8) 3.26 7.73 -8.46 0 3 0 30 287.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanone (2R,4S)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.26 9.88 -39.48 1 3 1 31 288.411 3 ↓
Mid Mid (pH 6-8) 3.26 8.08 -6.7 0 3 0 30 287.403 3 ↓

Parameters Provided:

ring.id = 333643
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 = 333643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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