UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[(3S)-pyrrolidin-3-yl]quinoline 6-[(3S)-pyrrolidin-3-yl]quinoline

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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) 2.28 5.56 -46.38 2 2 1 29 199.277 1 ↓
Lo Low (pH 4.5-6) 2.28 5.99 -84 3 2 2 31 200.285 1 ↓

Analogs

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Popular Name: 6-[(3R)-pyrrolidin-3-yl]quinoline 6-[(3R)-pyrrolidin-3-yl]quinoline

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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) 2.28 5.56 -46.47 2 2 1 29 199.277 1 ↓
Lo Low (pH 4.5-6) 2.28 6 -83.23 3 2 2 31 200.285 1 ↓

Analogs

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Popular Name: 6-[(2R,3S)-2-methylpyrrolidin-3-yl]quinoline 6-[(2R,3S)-2-methylpyrrolidin-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) 2.61 5.9 -46.72 2 2 1 29 213.304 1 ↓
Lo Low (pH 4.5-6) 2.61 6.34 -83.68 3 2 2 31 214.312 1 ↓

Analogs

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Popular Name: 6-[(2S,3S)-2-methylpyrrolidin-3-yl]quinoline 6-[(2S,3S)-2-methylpyrrolidin-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) 2.61 6.17 -44.17 2 2 1 29 213.304 1 ↓
Lo Low (pH 4.5-6) 2.61 6.6 -82.6 3 2 2 31 214.312 1 ↓

Analogs

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Popular Name: 6-[(2R,3R)-2-methylpyrrolidin-3-yl]quinoline 6-[(2R,3R)-2-methylpyrrolidin-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) 2.61 6.17 -44.18 2 2 1 29 213.304 1 ↓
Lo Low (pH 4.5-6) 2.61 6.6 -82.59 3 2 2 31 214.312 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S,3R)-2-methylpyrrolidin-3-yl]quinoline 6-[(2S,3R)-2-methylpyrrolidin-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) 2.61 5.87 -45.29 2 2 1 29 213.304 1 ↓
Lo Low (pH 4.5-6) 2.61 6.3 -81.62 3 2 2 31 214.312 1 ↓

Analogs

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Popular Name: 6-[(2R,3S)-2-ethylpyrrolidin-3-yl]quinoline 6-[(2R,3S)-2-ethylpyrrolidin-3-y…

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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) 3.14 6.78 -45.15 2 2 1 29 227.331 2 ↓
Lo Low (pH 4.5-6) 3.14 7.22 -82.63 3 2 2 31 228.339 2 ↓

Analogs

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Popular Name: 6-[(2S,3S)-2-ethylpyrrolidin-3-yl]quinoline 6-[(2S,3S)-2-ethylpyrrolidin-3-y…

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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) 3.14 7 -44.61 2 2 1 29 227.331 2 ↓
Lo Low (pH 4.5-6) 3.14 7.44 -82.33 3 2 2 31 228.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R,3R)-2-ethylpyrrolidin-3-yl]quinoline 6-[(2R,3R)-2-ethylpyrrolidin-3-y…

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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) 3.14 6.97 -44.44 2 2 1 29 227.331 2 ↓
Lo Low (pH 4.5-6) 3.14 7.41 -81.99 3 2 2 31 228.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S,3R)-2-ethylpyrrolidin-3-yl]quinoline 6-[(2S,3R)-2-ethylpyrrolidin-3-y…

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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) 3.14 6.79 -45.18 2 2 1 29 227.331 2 ↓
Lo Low (pH 4.5-6) 3.14 7.23 -82.64 3 2 2 31 228.339 2 ↓

Analogs

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Popular Name: 6-[(3S)-2,2-dimethylpyrrolidin-3-yl]quinoline 6-[(3S)-2,2-dimethylpyrrolidin-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) 3.09 6.45 -44.67 2 2 1 29 227.331 1 ↓
Lo Low (pH 4.5-6) 3.09 6.88 -82.55 3 2 2 31 228.339 1 ↓

Analogs

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Popular Name: 6-[(3R)-2,2-dimethylpyrrolidin-3-yl]quinoline 6-[(3R)-2,2-dimethylpyrrolidin-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) 3.09 6.44 -42.84 2 2 1 29 227.331 1 ↓
Lo Low (pH 4.5-6) 3.09 6.88 -80.93 3 2 2 31 228.339 1 ↓

Analogs

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Popular Name: 6-[(2R,3S)-2-isobutylpyrrolidin-3-yl]quinoline 6-[(2R,3S)-2-isobutylpyrrolidin-…

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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) 3.92 8.09 -46.89 2 2 1 29 255.385 3 ↓
Lo Low (pH 4.5-6) 3.92 8.95 -83.7 3 2 2 31 256.393 3 ↓

Analogs

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Popular Name: 6-[(2S,3S)-2-isobutylpyrrolidin-3-yl]quinoline 6-[(2S,3S)-2-isobutylpyrrolidin-…

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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) 3.92 8.34 -46.24 2 2 1 29 255.385 3 ↓
Lo Low (pH 4.5-6) 3.92 8.75 -84.54 3 2 2 31 256.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R,3R)-2-isobutylpyrrolidin-3-yl]quinoline 6-[(2R,3R)-2-isobutylpyrrolidin-…

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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) 3.92 8.26 -46.15 2 2 1 29 255.385 3 ↓
Lo Low (pH 4.5-6) 3.92 8.35 -83.86 3 2 2 31 256.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S,3R)-2-isobutylpyrrolidin-3-yl]quinoline 6-[(2S,3R)-2-isobutylpyrrolidin-…

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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) 3.92 8.53 -45.82 2 2 1 29 255.385 3 ↓
Lo Low (pH 4.5-6) 3.92 8.54 -84.83 3 2 2 31 256.393 3 ↓

Analogs

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Popular Name: (3R,4R)-4-(6-quinolyl)pyrrolidine-3-carboxylic (3R,4R)-4-(6-quinolyl)pyrrolidin…

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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) 1.62 5.8 -59.11 2 4 0 70 242.278 2 ↓
Hi High (pH 8-9.5) 1.62 4.34 -48.76 1 4 -1 65 241.27 2 ↓
Lo Low (pH 4.5-6) 1.62 6.23 -69.31 3 4 1 71 243.286 2 ↓

Analogs

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Popular Name: (3R,4S)-4-(6-quinolyl)pyrrolidine-3-carboxylic (3R,4S)-4-(6-quinolyl)pyrrolidin…

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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) 1.62 6 -56.01 2 4 0 70 242.278 2 ↓
Hi High (pH 8-9.5) 1.62 4.54 -47.15 1 4 -1 65 241.27 2 ↓
Lo Low (pH 4.5-6) 1.62 6.43 -79.5 3 4 1 71 243.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(6-quinolyl)pyrrolidine-3-carboxylic (3S,4R)-4-(6-quinolyl)pyrrolidin…

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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) 1.62 6.01 -52.48 2 4 0 70 242.278 2 ↓
Hi High (pH 8-9.5) 1.62 4.57 -51.43 1 4 -1 65 241.27 2 ↓
Lo Low (pH 4.5-6) 1.62 6.45 -79.59 3 4 1 71 243.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(6-quinolyl)pyrrolidine-3-carboxylic (3S,4S)-4-(6-quinolyl)pyrrolidin…

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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) 1.62 5.79 -59.16 2 4 0 70 242.278 2 ↓
Hi High (pH 8-9.5) 1.62 4.33 -49.96 1 4 -1 65 241.27 2 ↓
Lo Low (pH 4.5-6) 1.62 6.23 -69.21 3 4 1 71 243.286 2 ↓

Parameters Provided:

ring.id = 264637
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 = 264637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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