UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 3.43 8.1 -3.44 0 3 0 29 251.761 1 ↓

Analogs

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

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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) 3.43 7.99 -3.18 0 3 0 29 251.761 1 ↓

Analogs

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Popular Name: (4aR,8aS)-1-(2-chloro-6-methyl-pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-(2-chloro-6-methyl-p…

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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) 3.85 8.09 -5.96 0 3 0 29 265.788 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-(2-chloro-6-methyl-pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8aS)-1-(2-chloro-6-methyl-p…

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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) 3.85 7.96 -5.55 0 3 0 29 265.788 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-(6-chloro-2-methyl-pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-(6-chloro-2-methyl-p…

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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) 3.52 8.04 -3.74 0 3 0 29 265.788 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-(6-chloro-2-methyl-pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8aS)-1-(6-chloro-2-methyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.52 7.92 -3.41 0 3 0 29 265.788 1 ↓

Parameters Provided:

ring.id = 21853
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 = 21853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21853&filter.purchasability=annotated

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