UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(3-aminopropyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-(3-aminopropyl)-N-cyclopropyl-…

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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) 0.57 4.87 -62.98 3 5 1 66 277.344 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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) 0.87 3.49 -13.96 1 5 0 59 263.293 4 ↓

Analogs

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Popular Name: N-[(1R,2S)-2-aminocyclopropyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-[(1R,2S)-2-aminocyclopropyl]-2…

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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) 0.87 2.32 -57.91 4 5 1 75 235.263 2 ↓
Mid Mid (pH 6-8) 0.87 1.96 -11.8 3 5 0 74 234.255 2 ↓

Analogs

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Popular Name: N-[(1S,2S)-2-aminocyclopropyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-[(1S,2S)-2-aminocyclopropyl]-2…

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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) 0.87 2.07 -53.19 4 5 1 75 235.263 2 ↓
Mid Mid (pH 6-8) 0.87 1.76 -13.41 3 5 0 74 234.255 2 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-aminocyclopropyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-[(1R,2R)-2-aminocyclopropyl]-2…

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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) 0.87 2.07 -53.14 4 5 1 75 235.263 2 ↓
Mid Mid (pH 6-8) 0.87 1.75 -14.23 3 5 0 74 234.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-aminocyclopropyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-[(1S,2R)-2-aminocyclopropyl]-2…

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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) 0.87 2.32 -57.93 4 5 1 75 235.263 2 ↓
Mid Mid (pH 6-8) 0.87 2.02 -13.34 3 5 0 74 234.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide N-cyclopropyl-2,3-dihydro-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) 1.73 4.74 -12.75 1 4 0 48 219.24 2 ↓

Parameters Provided:

ring.id = 87565
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 = 87565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87565&filter.purchasability=annotated

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