UCSF
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Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-thienyl)ethanone 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.66 6.29 -9.15 0 3 0 30 273.357 3 ↓
Mid Mid (pH 6-8) 2.66 8.31 -39.63 1 3 1 31 274.365 3 ↓

Analogs

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Popular Name: 1-(5-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone 1-(5-bromo-2-thienyl)-2-(3,5-dih…

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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) 3.59 7.01 -7.5 0 3 0 30 352.253 3 ↓
Mid Mid (pH 6-8) 3.59 9.04 -41.13 1 3 1 31 353.261 3 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-ethyl-2-thienyl)ethanone 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 3.45 7.89 -8.66 0 3 0 30 301.411 4 ↓
Mid Mid (pH 6-8) 3.45 9.92 -38.95 1 3 1 31 302.419 4 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-thienyl)ethanone 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.88 7.1 -9.01 0 3 0 30 287.384 3 ↓
Mid Mid (pH 6-8) 2.88 9.14 -39.06 1 3 1 31 288.392 3 ↓

Analogs

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Popular Name: 1-(5-chloro-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone 1-(5-chloro-2-thienyl)-2-(3,5-di…

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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) 3.46 6.91 -7.56 0 3 0 30 307.802 3 ↓
Mid Mid (pH 6-8) 3.46 8.94 -41.07 1 3 1 31 308.81 3 ↓

Analogs

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Popular Name: 1-(3-bromo-2-thienyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone 1-(3-bromo-2-thienyl)-2-(3,5-dih…

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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) 3.40 6.91 -10.51 0 3 0 30 352.253 3 ↓
Mid Mid (pH 6-8) 3.40 8.93 -42.89 1 3 1 31 353.261 3 ↓

Parameters Provided:

ring.id = 333443
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 = 333443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=333443&filter.purchasability=annotated

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