UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-thienyl)ethanamine (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) 1.59 4.98 -44.4 3 3 1 40 275.397 3 ↓
Hi High (pH 8-9.5) 1.59 3.31 -4.85 2 3 0 38 274.389 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-thienyl)ethanamine (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) 1.59 4.89 -44.5 3 3 1 40 275.397 3 ↓
Hi High (pH 8-9.5) 1.59 3.95 -4.05 2 3 0 38 274.389 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)butan-2-amine (1R,2S)-1-(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) 2.52 6.12 -40.87 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.52 5.78 -3.33 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)butan-2-amine (1R,2R)-1-(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) 2.52 6.04 -44.57 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.52 5.78 -3.31 2 3 0 38 302.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)butan-2-amine (1S,2S)-1-(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) 2.52 6.07 -44.53 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.52 5.82 -3.74 2 3 0 38 302.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)butan-2-amine (1S,2R)-1-(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) 2.52 6.14 -41.17 3 3 1 40 303.451 4 ↓
Hi High (pH 8-9.5) 2.52 5.83 -2.94 2 3 0 38 302.443 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)propan-2-amine (1R,2S)-1-(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) 1.99 5.35 -41.78 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 1.99 4.64 -3.53 2 3 0 38 288.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)propan-2-amine (1R,2R)-1-(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) 1.99 5.18 -44.78 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 1.99 4.85 -3.49 2 3 0 38 288.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)propan-2-amine (1S,2S)-1-(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) 1.99 5.2 -44.93 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 1.99 4.84 -3.33 2 3 0 38 288.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-thienyl)propan-2-amine (1S,2R)-1-(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) 1.99 5.36 -41.72 3 3 1 40 289.424 3 ↓
Hi High (pH 8-9.5) 1.99 4.95 -3.19 2 3 0 38 288.416 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,5-dimethyl-3-thienyl)ethanamine (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) 2.03 6.46 -46.46 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.03 5.42 -5.73 2 3 0 38 302.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,5-dimethyl-3-thienyl)ethanamine (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) 2.03 6.54 -46.38 3 3 1 40 303.451 3 ↓
Hi High (pH 8-9.5) 2.03 5.8 -4.3 2 3 0 38 302.443 3 ↓

Parameters Provided:

ring.id = 333181
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 = 333181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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