UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methan [(1S,3R)-2,2-dimethyl-3-(2-methy…

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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) 2.54 6.15 -13.85 0 5 0 58 328.478 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methan [(1S,3S)-2,2-dimethyl-3-(2-methy…

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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) 2.54 6.27 -13.05 0 5 0 58 328.478 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methan [(1R,3R)-2,2-dimethyl-3-(2-methy…

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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) 2.54 6.2 -13.03 0 5 0 58 328.478 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methan [(1R,3S)-2,2-dimethyl-3-(2-methy…

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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) 2.54 6.11 -12.73 0 5 0 58 328.478 3 ↓

Analogs

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Popular Name: 2-[4-[(1R,2S)-2-nitrocyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(1R,2S)-2-nitrocyclopropan…

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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) -1.06 4.56 -51.12 3 8 1 114 271.297 4 ↓
Hi High (pH 8-9.5) -1.06 2.94 -20.45 2 8 0 112 270.289 4 ↓

Analogs

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Popular Name: 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(1S,2S)-2-nitrocyclopropan…

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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) -1.06 3.52 -55.92 3 8 1 114 271.297 4 ↓
Hi High (pH 8-9.5) -1.06 1.89 -15.33 2 8 0 112 270.289 4 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[2-(dimethylamino)-2-oxo-ethyl]-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-[2-(dimethylamino)-…

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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) -0.92 7.04 -74.42 1 7 0 85 297.355 4 ↓
Hi High (pH 8-9.5) -0.92 5.3 -63.31 0 7 -1 84 296.347 4 ↓
Lo Low (pH 4.5-6) -0.92 5.15 -52.18 2 7 1 82 298.363 4 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[2-(dimethylamino)-2-oxo-ethyl]-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-[2-(dimethylamino)-…

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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) -0.92 7.13 -73.49 1 7 0 85 297.355 4 ↓
Hi High (pH 8-9.5) -0.92 5.39 -54.11 0 7 -1 84 296.347 4 ↓
Lo Low (pH 4.5-6) -0.92 5.18 -47.12 2 7 1 82 298.363 4 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(2-amino-2-oxo-ethyl)-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(2-amino-2-oxo-ethy…

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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) -1.09 3.86 -68.11 3 7 0 108 269.301 4 ↓
Hi High (pH 8-9.5) -1.09 2.29 -57.36 2 7 -1 107 268.293 4 ↓
Lo Low (pH 4.5-6) -1.09 1.71 -46.49 4 7 1 105 270.309 4 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(2-amino-2-oxo-ethyl)-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(2-amino-2-oxo-ethy…

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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) -1.09 3.74 -71.78 3 7 0 108 269.301 4 ↓
Hi High (pH 8-9.5) -1.09 2.11 -52.09 2 7 -1 107 268.293 4 ↓
Lo Low (pH 4.5-6) -1.09 1.75 -50.22 4 7 1 105 270.309 4 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(2-methoxyethyl)-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(2-methoxyethyl)-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) 0.16 6.83 -65.1 1 6 0 74 270.329 5 ↓
Lo Low (pH 4.5-6) 0.16 4.67 -44.03 2 6 1 71 271.337 5 ↓

Analogs

34926445
34926445
34926446
34926446
34926447
34926447

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(2-methoxyethyl)-1,4-diazepane-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(2-methoxyethyl)-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) 0.16 6.76 -68.32 1 6 0 74 270.329 5 ↓
Lo Low (pH 4.5-6) 0.16 4.78 -44.42 2 6 1 71 271.337 5 ↓

Parameters Provided:

ring.id = 136575
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 = 136575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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