UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11813272
11813272

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Popular Name: 4-(2-methoxyethyl)-1-[(1S)-1-methyl-2-(p-tolyl)ethyl]-1,4-diazepan-5-one 4-(2-methoxyethyl)-1-[(1S)-1-met…

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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) 2.39 1.59 -46.46 1 4 1 34 305.442 6 ↓

Analogs

11813271
11813271

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Popular Name: 4-(2-methoxyethyl)-1-[(1R)-1-methyl-2-(p-tolyl)ethyl]-1,4-diazepan-5-one 4-(2-methoxyethyl)-1-[(1R)-1-met…

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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) 2.39 1.81 -39.79 1 4 1 34 305.442 6 ↓

Analogs

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Popular Name: 4-(2-hydroxyethyl)-1-phenethyl-1,4-diazepan-5-one 4-(2-hydroxyethyl)-1-phenethyl-1…

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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) 1.00 5.7 -49.34 2 4 1 45 263.361 5 ↓
Hi High (pH 8-9.5) 1.00 3.75 -8.2 1 4 0 44 262.353 5 ↓

Analogs

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Popular Name: 4-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-1-phenethyl-1,4-diazepan-5-one 4-[(1S)-1-(hydroxymethyl)-3-meth…

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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) 2.64 8.95 -48.73 2 4 1 45 319.469 7 ↓
Hi High (pH 8-9.5) 2.64 6.97 -7.43 1 4 0 44 318.461 7 ↓

Parameters Provided:

ring.id = 46400
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 = 46400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46400&filter.purchasability=annotated

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