UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,8aS)-1-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3S)-3-methylpyrro…

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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) 3.05 7.88 -100.57 3 2 2 21 238.419 2 ↓
Hi High (pH 8-9.5) 3.05 6.43 -30.17 2 2 1 16 237.411 2 ↓
Mid Mid (pH 6-8) 3.05 6.23 -37.32 2 2 1 20 237.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3R)-3-methylpyrro…

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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) 3.05 7.99 -98.66 3 2 2 21 238.419 2 ↓
Hi High (pH 8-9.5) 3.05 6.54 -31.38 2 2 1 16 237.411 2 ↓
Mid Mid (pH 6-8) 3.05 6.44 -37.94 2 2 1 20 237.411 2 ↓

Analogs

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Popular Name: (4aR,8aS)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3S)-3-ethylpyrrol…

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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) 3.38 8.48 -102.05 3 2 2 21 252.446 3 ↓
Hi High (pH 8-9.5) 3.38 7.03 -29.37 2 2 1 16 251.438 3 ↓
Mid Mid (pH 6-8) 3.38 6.76 -38.4 2 2 1 20 251.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3R)-3-ethylpyrrol…

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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) 3.38 8.38 -100.27 3 2 2 21 252.446 3 ↓
Hi High (pH 8-9.5) 3.38 6.93 -31.86 2 2 1 16 251.438 3 ↓
Mid Mid (pH 6-8) 3.38 6.8 -38.39 2 2 1 20 251.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3S)-3-propylpyrro…

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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) 3.94 9.24 -103.88 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 3.94 7.79 -29.83 2 2 1 16 265.465 4 ↓
Mid Mid (pH 6-8) 3.94 7.53 -38.72 2 2 1 20 265.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-[[(3R)-3-propylpyrro…

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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) 3.94 9.12 -102.38 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 3.94 7.68 -32.24 2 2 1 16 265.465 4 ↓
Mid Mid (pH 6-8) 3.94 7.56 -39.28 2 2 1 20 265.465 4 ↓

Parameters Provided:

ring.id = 306597
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 = 306597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306597&filter.purchasability=annotated

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