UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34943196
34943196

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Popular Name: 1-(2,4-difluorobenzoyl)-4-isobutyl-1,4-diazepan-5-one 1-(2,4-difluorobenzoyl)-4-isobut…

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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) 1.77 2.04 -16.53 0 4 0 41 310.344 3 ↓

Analogs

12163735
12163735
37037975
37037975
59883814
59883814

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Popular Name: 1-(2,3-dimethylbenzoyl)-4-propyl-1,4-diazepan-5-one 1-(2,3-dimethylbenzoyl)-4-propyl…

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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) 2.07 0.83 -10.68 0 4 0 41 288.391 3 ↓

Analogs

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Popular Name: 4-allyl-1-(2-methylbenzoyl)-1,4-diazepan-5-one 4-allyl-1-(2-methylbenzoyl)-1,4-…

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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) 1.43 0.94 -10.76 0 4 0 41 272.348 3 ↓

Analogs

15008400
15008400

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Popular Name: 1-(4-tert-butylbenzoyl)-4-methyl-1,4-diazepan-5-one 1-(4-tert-butylbenzoyl)-4-methyl…

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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) 2.09 1.13 -12.53 0 4 0 41 288.391 2 ↓

Analogs

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Popular Name: 1-(4-isobutylbenzoyl)-4-methyl-1,4-diazepan-5-one 1-(4-isobutylbenzoyl)-4-methyl-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) 1.69 0.86 -12.74 0 4 0 41 288.391 3 ↓

Analogs

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Popular Name: 1-(2,5-difluorobenzoyl)-4-isobutyl-1,4-diazepan-5-one 1-(2,5-difluorobenzoyl)-4-isobut…

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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) 1.77 1.98 -13.5 0 4 0 41 310.344 3 ↓

Analogs

21708353
21708353

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Popular Name: 4-ethyl-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one 4-ethyl-1-[3-(trifluoromethyl)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) 1.64 7.29 -13.22 0 4 0 41 314.307 3 ↓

Analogs

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Popular Name: 4-isobutyl-1-(3,4,5-trifluorobenzoyl)-1,4-diazepan-5-one 4-isobutyl-1-(3,4,5-trifluoroben…

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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) 1.86 2.82 -10.97 0 4 0 41 328.334 3 ↓

Analogs

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Popular Name: 4-allyl-1-(3-methylbenzoyl)-1,4-diazepan-5-one 4-allyl-1-(3-methylbenzoyl)-1,4-…

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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) 1.46 1.05 -11.07 0 4 0 41 272.348 3 ↓

Analogs

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Popular Name: 1-[2-(isopropylamino)benzoyl]-1,4-diazepan-5-one 1-[2-(isopropylamino)benzoyl]-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) 1.29 3.61 -10.29 2 5 0 61 275.352 3 ↓

Analogs

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Popular Name: 1-(2-amino-4-fluoro-benzoyl)-1,4-diazepan-5-one 1-(2-amino-4-fluoro-benzoyl)-1,4…

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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) -0.28 1.23 -10.62 3 5 0 75 251.261 1 ↓

Analogs

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Popular Name: 1-[4-(ethylamino)-3,5-difluoro-benzoyl]-1,4-diazepan-5-one 1-[4-(ethylamino)-3,5-difluoro-b…

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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) 0.56 2.83 -11.82 2 5 0 61 297.305 3 ↓

Analogs

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Popular Name: 1-(4-amino-3,5-difluoro-benzoyl)-1,4-diazepan-5-one 1-(4-amino-3,5-difluoro-benzoyl)…

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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) -0.19 1.22 -12.26 3 5 0 75 269.251 1 ↓

Analogs

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Popular Name: 1-[3,5-difluoro-4-(methylamino)benzoyl]-1,4-diazepan-5-one 1-[3,5-difluoro-4-(methylamino)b…

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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) 0.18 2.03 -12.21 2 5 0 61 283.278 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-difluoro-4-hydrazino-benzoyl)-1,4-diazepan-5-one 1-(3,5-difluoro-4-hydrazino-benz…

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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) -0.43 1.04 -12.9 4 6 0 87 284.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,5-trifluorobenzoyl)-1,4-diazepan-5-one 1-(3,4,5-trifluorobenzoyl)-1,4-d…

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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) 0.49 3.34 -12.78 1 4 0 49 272.226 1 ↓

Parameters Provided:

ring.id = 46861
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 = 46861 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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