UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-3-(p-tolyl)propan-1-one 1-[4-(2-aminoethyl)-1,4-diazepan…

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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) 1.40 6.25 -49.51 3 4 1 51 290.431 5 ↓
Lo Low (pH 4.5-6) 1.40 8.03 -124.06 4 4 2 52 291.439 5 ↓

Analogs

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Popular Name: 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethyl-propan-1-one 1-[4-[3-(4-methoxyphenyl)propano…

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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) 3.23 9.14 -16.63 0 5 0 50 346.471 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]propanamide (2S)-2-[4-[3-(4-methoxyphenyl)pr…

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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) 1.83 5.78 -44.01 3 6 1 77 334.44 6 ↓
Hi High (pH 8-9.5) 1.83 4.15 -15.34 2 6 0 76 333.432 6 ↓

Analogs

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Popular Name: (2R)-2-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]propanamide (2R)-2-[4-[3-(4-methoxyphenyl)pr…

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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) 1.83 5.85 -42.98 3 6 1 77 334.44 6 ↓
Hi High (pH 8-9.5) 1.83 4.03 -12.14 2 6 0 76 333.432 6 ↓

Analogs

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Popular Name: 3-(4-ethoxyphenyl)-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one 3-(4-ethoxyphenyl)-1-(4-ethyl-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) 2.96 10.21 -40.2 1 4 1 34 305.442 6 ↓
Hi High (pH 8-9.5) 2.96 8.36 -8.43 0 4 0 33 304.434 6 ↓

Analogs

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Popular Name: 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-bromophenyl)propan-1-one 1-(4-acetyl-1,4-diazepan-1-yl)-3…

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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) 2.27 9.03 -16.07 0 4 0 41 353.26 3 ↓

Analogs

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Popular Name: (3S)-4,4,4-trifluoro-1-(4-isopropyl-1,4-diazepan-1-yl)-3-phenyl-butan-1-one (3S)-4,4,4-trifluoro-1-(4-isopro…

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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) 3.76 10.93 -38.46 1 3 1 25 343.413 5 ↓
Hi High (pH 8-9.5) 3.76 9.22 -6.63 0 3 0 24 342.405 5 ↓

Analogs

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Popular Name: (3R)-4,4,4-trifluoro-1-(4-isopropyl-1,4-diazepan-1-yl)-3-phenyl-butan-1-one (3R)-4,4,4-trifluoro-1-(4-isopro…

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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) 3.76 10.93 -38.95 1 3 1 25 343.413 5 ↓
Hi High (pH 8-9.5) 3.76 9.22 -6.56 0 3 0 24 342.405 5 ↓

Analogs

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Popular Name: 2-[4-[3-(2-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide 2-[4-[3-(2-chlorophenyl)propanoy…

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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) 1.51 6.58 -42.16 3 5 1 68 324.832 5 ↓
Hi High (pH 8-9.5) 1.51 4.95 -12.14 2 5 0 67 323.824 5 ↓

Analogs

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Popular Name: 3-(3,4-dimethoxyphenyl)-1-(4-isobutyl-1,4-diazepan-1-yl)propan-1-one 3-(3,4-dimethoxyphenyl)-1-(4-iso…

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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) 2.92 10.64 -43.72 1 5 1 43 349.495 7 ↓

Analogs

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Popular Name: 1-(4-isobutyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)propan-1-one 1-(4-isobutyl-1,4-diazepan-1-yl)…

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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) 3.33 10.74 -40.41 1 4 1 34 319.469 6 ↓

Analogs

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Popular Name: methyl 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) 2.07 7.83 -10.94 0 6 0 59 334.416 7 ↓
Mid Mid (pH 6-8) 2.07 9.41 -42.99 1 6 1 60 335.424 7 ↓

Analogs

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Popular Name: 4-[3-(4-tert-butylphenyl)propanoyl]-1,4-diazepane-1-carboxamide 4-[3-(4-tert-butylphenyl)propano…

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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) 3.13 8.31 -15.89 2 5 0 67 331.46 4 ↓

Analogs

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Popular Name: 4-[3-(3-chlorophenyl)propanoyl]-1,4-diazepane-1-sulfonamide 4-[3-(3-chlorophenyl)propanoyl]-…

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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) 1.56 3.69 -15.85 2 6 0 84 345.852 4 ↓
Hi High (pH 8-9.5) 1.56 4.08 -48.15 1 6 -1 81 344.844 4 ↓

Analogs

42690491
42690491
44678926
44678926
44678927
44678927

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Popular Name: 3-(2-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one 3-(2-aminophenyl)-1-(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) 1.58 7.34 -40.09 3 4 1 51 262.377 3 ↓

Analogs

42690492
42690492
44678924
44678924
44678925
44678925

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Popular Name: 3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one 3-(3-aminophenyl)-1-(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) 1.20 7.25 -40.52 3 4 1 51 262.377 3 ↓

Analogs

42613879
42613879
44678922
44678922
44678923
44678923

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Popular Name: 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one 3-(4-aminophenyl)-1-(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) 1.22 7.26 -40.45 3 4 1 51 262.377 3 ↓

Parameters Provided:

ring.id = 37821
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 = 37821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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