UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methyl-pyridin-3-amine 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 3.34 7.36 -24.57 3 3 1 43 246.378 1 ↓
Mid Mid (pH 6-8) 3.34 6.91 -4.96 2 3 0 42 245.37 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methyl-pyridin-3-amine 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 3.34 7.03 -24.49 3 3 1 43 246.378 1 ↓
Mid Mid (pH 6-8) 3.34 6.64 -3.68 2 3 0 42 245.37 1 ↓

Analogs

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Popular Name: (4aR,8aS)-1-(6-bromo-2-pyridyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-(6-bromo-2-pyridyl)-…

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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) 4.46 8.36 -5.02 0 2 0 16 295.224 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-(6-bromo-2-pyridyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8aS)-1-(6-bromo-2-pyridyl)-…

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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) 4.46 8.26 -4.11 0 2 0 16 295.224 1 ↓

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-amino-pyridine-3-carboxamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 1.71 3.21 -9.89 4 5 0 85 274.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-amino-pyridine-3-carboxamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 1.71 3.29 -8.68 4 5 0 85 274.368 2 ↓

Parameters Provided:

ring.id = 22561
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 = 22561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22561&filter.purchasability=annotated

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