UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,2R)-2-[(2R)-2-methylazepan-1-yl]cyclopentyl]methanamine [(1R,2R)-2-[(2R)-2-methylazepan-…

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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) 2.15 5.53 -105.15 4 2 2 32 212.381 2 ↓
Hi High (pH 8-9.5) 2.15 5.14 -27.43 3 2 1 30 211.373 2 ↓
Hi High (pH 8-9.5) 2.15 4.33 -42 3 2 1 31 211.373 2 ↓

Analogs

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Popular Name: [(1R,2R)-2-[(2S)-2-methylazepan-1-yl]cyclopentyl]methanamine [(1R,2R)-2-[(2S)-2-methylazepan-…

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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) 2.15 5.74 -105.98 4 2 2 32 212.381 2 ↓
Hi High (pH 8-9.5) 2.15 5.47 -27.71 3 2 1 30 211.373 2 ↓
Hi High (pH 8-9.5) 2.15 2.76 -46.98 3 2 1 31 211.373 2 ↓

Analogs

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Popular Name: [1-[(2R)-2-methylazepan-1-yl]cyclopentyl]methanamine [1-[(2R)-2-methylazepan-1-yl]cyc…

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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) 2.36 5.42 -109.59 4 2 2 32 212.381 2 ↓
Hi High (pH 8-9.5) 2.36 4.3 -38.35 3 2 1 31 211.373 2 ↓
Mid Mid (pH 6-8) 2.36 4.85 -24.49 3 2 1 30 211.373 2 ↓

Analogs

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Popular Name: [1-[(2S)-2-methylazepan-1-yl]cyclopentyl]methanamine [1-[(2S)-2-methylazepan-1-yl]cyc…

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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) 2.36 5.75 -112.78 4 2 2 32 212.381 2 ↓
Hi High (pH 8-9.5) 2.36 3.87 -43.82 3 2 1 31 211.373 2 ↓
Mid Mid (pH 6-8) 2.36 5.62 -24.52 3 2 1 30 211.373 2 ↓

Analogs

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Popular Name: (1R,2S)-N-ethyl-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1R,2S)-N-ethyl-2-[(2S)-2-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) 3.13 7.5 -26.17 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 3.13 8.76 -1.21 3 2 0 21 226.408 3 ↓

Analogs

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Popular Name: (1S,2S)-N-ethyl-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1S,2S)-N-ethyl-2-[(2S)-2-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) 3.13 6.51 -26.65 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 3.13 7.62 -103.57 3 2 2 21 226.408 3 ↓

Analogs

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Popular Name: (1R,2R)-N-ethyl-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1R,2R)-N-ethyl-2-[(2S)-2-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) 3.13 6.74 -28.74 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 3.13 7.83 -104.73 3 2 2 21 226.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1S,2R)-N-ethyl-2-[(2S)-2-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) 3.13 8.53 -25.49 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 3.13 8.35 -98.07 3 2 2 21 226.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-methylazepan-1-yl]cyclopentanamine (1S,2R)-2-[(2R)-2-methylazepan-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) 1.84 5.64 -110.2 4 2 2 32 198.354 1 ↓
Hi High (pH 8-9.5) 1.84 4.33 -37.15 3 2 1 31 197.346 1 ↓
Mid Mid (pH 6-8) 1.84 5.48 -25.15 3 2 1 30 197.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1S,2R)-2-[(2S)-2-methylazepan-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) 1.84 5.82 -111.48 4 2 2 32 198.354 1 ↓
Hi High (pH 8-9.5) 1.84 3.67 -37.61 3 2 1 31 197.346 1 ↓
Mid Mid (pH 6-8) 1.84 5.64 -24.85 3 2 1 30 197.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[(2R)-2-methylazepan-1-yl]cyclopentanamine (1S,2R)-N-methyl-2-[(2R)-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) 2.75 6.88 -25.85 2 2 1 16 211.373 2 ↓
Lo Low (pH 4.5-6) 2.75 7.55 -102.91 3 2 2 21 212.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[(2S)-2-methylazepan-1-yl]cyclopentanamine (1S,2R)-N-methyl-2-[(2S)-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) 2.75 6.11 -27.24 2 2 1 16 211.373 2 ↓
Lo Low (pH 4.5-6) 2.75 7.59 -104.99 3 2 2 21 212.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-methylazepan-1-yl]cyclopentanol (1S,2R)-2-[(2R)-2-methylazepan-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) 2.34 4.93 -25.06 2 2 1 25 198.33 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-methylazepan-1-yl]cyclopentanol (1S,2R)-2-[(2S)-2-methylazepan-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) 2.34 5.28 -25.4 2 2 1 25 198.33 1 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2R)-2-methylazepan-1-yl]cyclopentanecarboxylic (1S,2R)-2-[(2R)-2-methylazepan-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) 2.60 8.21 -29.09 1 3 0 45 225.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-methylazepan-1-yl]cyclopentanecarboxylic (1S,2R)-2-[(2S)-2-methylazepan-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) 2.60 8.38 -28.81 1 3 0 45 225.332 2 ↓

Parameters Provided:

ring.id = 26359
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 = 26359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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