UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(4-isoquinolyl)cyclopentanol 1-(4-isoquinolyl)cyclopentanol

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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) 2.84 4.54 -6.32 1 2 0 33 213.28 1 ↓
Lo Low (pH 4.5-6) 2.84 5 -32.84 2 2 1 34 214.288 1 ↓

Analogs

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Popular Name: 1-(4-isoquinolyl)cyclopentanamine 1-(4-isoquinolyl)cyclopentanamine

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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) 2.88 5.05 -42.68 3 2 1 41 213.304 1 ↓
Mid Mid (pH 6-8) 2.88 4.79 -4.62 2 2 0 39 212.296 1 ↓
Lo Low (pH 4.5-6) 2.88 5.52 -97.59 4 2 2 42 214.312 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(4-isoquinolyl)cyclopentanol (1S,2S)-2-(4-isoquinolyl)cyclope…

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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) 2.26 4.96 -7.06 1 2 0 33 213.28 1 ↓
Mid Mid (pH 6-8) 2.26 5.41 -29.09 2 2 1 34 214.288 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(4-isoquinolyl)cyclopentanol (1S,2R)-2-(4-isoquinolyl)cyclope…

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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) 2.26 4.61 -6.55 1 2 0 33 213.28 1 ↓
Mid Mid (pH 6-8) 2.26 5.07 -34.09 2 2 1 34 214.288 1 ↓

Analogs

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Popular Name: (1R,2S)-2-(4-isoquinolyl)cyclopentanol (1R,2S)-2-(4-isoquinolyl)cyclope…

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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) 2.26 4.63 -6.35 1 2 0 33 213.28 1 ↓
Mid Mid (pH 6-8) 2.26 5.1 -34.56 2 2 1 34 214.288 1 ↓

Analogs

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Popular Name: (1R,2R)-2-(4-isoquinolyl)cyclopentanol (1R,2R)-2-(4-isoquinolyl)cyclope…

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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) 2.26 5.04 -6.92 1 2 0 33 213.28 1 ↓
Mid Mid (pH 6-8) 2.26 5.51 -28.75 2 2 1 34 214.288 1 ↓

Analogs

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Popular Name: 4-[(1S,2S)-2-chlorocyclopentyl]isoquinoline 4-[(1S,2S)-2-chlorocyclopentyl]i…

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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) 3.50 8.16 -6.27 0 1 0 13 231.726 1 ↓
Lo Low (pH 4.5-6) 3.50 8.62 -28.73 1 1 1 14 232.734 1 ↓

Analogs

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Popular Name: 4-[(1R,2S)-2-chlorocyclopentyl]isoquinoline 4-[(1R,2S)-2-chlorocyclopentyl]i…

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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) 3.50 8.46 -5.21 0 1 0 13 231.726 1 ↓
Lo Low (pH 4.5-6) 3.50 8.92 -34.47 1 1 1 14 232.734 1 ↓

Analogs

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Popular Name: 4-[(1S,2R)-2-chlorocyclopentyl]isoquinoline 4-[(1S,2R)-2-chlorocyclopentyl]i…

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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) 3.50 8.47 -4.97 0 1 0 13 231.726 1 ↓
Lo Low (pH 4.5-6) 3.50 8.94 -35.05 1 1 1 14 232.734 1 ↓

Analogs

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Popular Name: 4-[(1R,2R)-2-chlorocyclopentyl]isoquinoline 4-[(1R,2R)-2-chlorocyclopentyl]i…

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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) 3.50 8.16 -6.32 0 1 0 13 231.726 1 ↓
Lo Low (pH 4.5-6) 3.50 8.61 -28.69 1 1 1 14 232.734 1 ↓

Analogs

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Popular Name: 4-[(1S,2S)-2-bromocyclopentyl]isoquinoline 4-[(1S,2S)-2-bromocyclopentyl]is…

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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) 3.63 8.2 -5.82 0 1 0 13 276.177 1 ↓
Lo Low (pH 4.5-6) 3.63 8.66 -28.57 1 1 1 14 277.185 1 ↓

Analogs

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Popular Name: 4-[(1R,2S)-2-bromocyclopentyl]isoquinoline 4-[(1R,2S)-2-bromocyclopentyl]is…

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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) 3.63 8.56 -5.05 0 1 0 13 276.177 1 ↓
Lo Low (pH 4.5-6) 3.63 9.01 -34.26 1 1 1 14 277.185 1 ↓

Analogs

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Popular Name: 4-[(1S,2R)-2-bromocyclopentyl]isoquinoline 4-[(1S,2R)-2-bromocyclopentyl]is…

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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) 3.63 8.57 -4.78 0 1 0 13 276.177 1 ↓
Lo Low (pH 4.5-6) 3.63 9.04 -34.92 1 1 1 14 277.185 1 ↓

Analogs

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Popular Name: 4-[(1R,2R)-2-bromocyclopentyl]isoquinoline 4-[(1R,2R)-2-bromocyclopentyl]is…

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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) 3.63 8.2 -5.9 0 1 0 13 276.177 1 ↓
Lo Low (pH 4.5-6) 3.63 8.67 -28.57 1 1 1 14 277.185 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(4-isoquinolyl)cyclopentanamine (1S,2S)-2-(4-isoquinolyl)cyclope…

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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 5.41 -37.86 3 2 1 41 213.304 1 ↓
Mid Mid (pH 6-8) 1.77 5.88 -101.63 4 2 2 42 214.312 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(4-isoquinolyl)cyclopentanamine (1S,2R)-2-(4-isoquinolyl)cyclope…

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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 5.2 -45.73 3 2 1 41 213.304 1 ↓
Mid Mid (pH 6-8) 1.77 5.66 -97.02 4 2 2 42 214.312 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-isoquinolyl)cyclopentanamine (1R,2S)-2-(4-isoquinolyl)cyclope…

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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 5.24 -47.28 3 2 1 41 213.304 1 ↓
Mid Mid (pH 6-8) 1.77 5.71 -95.85 4 2 2 42 214.312 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-isoquinolyl)cyclopentanamine (1R,2R)-2-(4-isoquinolyl)cyclope…

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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 5.41 -37.84 3 2 1 41 213.304 1 ↓
Mid Mid (pH 6-8) 1.77 5.88 -101.65 4 2 2 42 214.312 1 ↓

Parameters Provided:

ring.id = 260604
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 = 260604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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