UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluorom [(4R,4aS,8aR)-4-methyl-3,4,4a,5,…

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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) 5.50 12.2 -33.88 2 5 1 55 447.525 3 ↓
Mid Mid (pH 6-8) 5.50 11.31 -8.67 1 5 0 53 446.517 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluorom [(4S,4aS,8aR)-4-methyl-3,4,4a,5,…

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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) 5.50 11.97 -33.78 2 5 1 55 447.525 3 ↓
Mid Mid (pH 6-8) 5.50 11.08 -8.62 1 5 0 53 446.517 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluorom [(4R,4aS,8aR)-4-methyl-3,4,4a,5,…

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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) 5.50 11.54 -32.35 2 5 1 55 447.525 3 ↓
Mid Mid (pH 6-8) 5.50 10.59 -7.35 1 5 0 53 446.517 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 5.50 11.31 -32.28 2 5 1 55 447.525 3 ↓
Mid Mid (pH 6-8) 5.50 10.37 -7.34 1 5 0 53 446.517 3 ↓

Parameters Provided:

ring.id = 146428
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 = 146428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146428&filter.purchasability=annotated

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