UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-bromo-N4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinoline-3,4-diamine 6-bromo-N4-[(1R,8R)-2,3,5,6,7,8-…

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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) 3.65 6.77 -83.51 5 4 2 57 349.276 2 ↓
Mid Mid (pH 6-8) 3.65 6.34 -39.01 4 4 1 55 348.268 2 ↓

Analogs

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Popular Name: 6-bromo-N4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinoline-3,4-diamine 6-bromo-N4-[(1S,8R)-2,3,5,6,7,8-…

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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) 3.65 6.47 -82.03 5 4 2 57 349.276 2 ↓
Mid Mid (pH 6-8) 3.65 6.03 -37.63 4 4 1 55 348.268 2 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinolin-4-amine N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 3.24 7.9 -82.99 3 3 2 31 255.365 2 ↓
Hi High (pH 8-9.5) 3.24 7.47 -43.68 2 3 1 29 254.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinolin-4-amine N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 3.24 7.6 -82.56 3 3 2 31 255.365 2 ↓
Hi High (pH 8-9.5) 3.24 7.17 -43.33 2 3 1 29 254.357 2 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-quinolin-4-amine N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 3.68 8.47 -80.28 3 3 2 31 269.392 2 ↓

Analogs

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Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-quinolin-4-amine N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 3.68 8.17 -79.92 3 3 2 31 269.392 2 ↓

Analogs

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Popular Name: 4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]quinoline-3-carbonitrile 4-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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) 2.97 7.88 -39.45 2 4 1 53 279.367 2 ↓
Lo Low (pH 4.5-6) 2.97 8.3 -84.97 3 4 2 54 280.375 2 ↓

Analogs

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Popular Name: 4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]quinoline-3-carbonitrile 4-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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) 2.97 7.83 -40.53 2 4 1 53 279.367 2 ↓
Lo Low (pH 4.5-6) 2.97 8.24 -86.3 3 4 2 54 280.375 2 ↓

Analogs

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Popular Name: 7-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinolin-4-amine 7-chloro-N-[(1R,8R)-2,3,5,6,7,8-…

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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) 3.89 8.4 -88.08 3 3 2 31 289.81 2 ↓
Mid Mid (pH 6-8) 3.89 7.99 -45.14 2 3 1 29 288.802 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]quinolin-4-amine 7-chloro-N-[(1S,8R)-2,3,5,6,7,8-…

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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) 3.89 8.1 -87.81 3 3 2 31 289.81 2 ↓
Mid Mid (pH 6-8) 3.89 7.69 -44.87 2 3 1 29 288.802 2 ↓

Parameters Provided:

ring.id = 588602
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 = 588602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588602&filter.purchasability=annotated

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