UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.02 6.37 -29.72 2 2 1 16 237.411 1 ↓
Hi High (pH 8-9.5) 3.02 5.55 -36.73 2 2 1 20 237.411 1 ↓
Lo Low (pH 4.5-6) 3.02 7.63 -105.83 3 2 2 21 238.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.02 6.65 -29.68 2 2 1 16 237.411 1 ↓
Hi High (pH 8-9.5) 3.02 5.84 -35.88 2 2 1 20 237.411 1 ↓
Lo Low (pH 4.5-6) 3.02 7.93 -106.66 3 2 2 21 238.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.02 6.63 -28.59 2 2 1 16 237.411 1 ↓
Hi High (pH 8-9.5) 3.02 5.84 -36.4 2 2 1 20 237.411 1 ↓
Lo Low (pH 4.5-6) 3.02 7.91 -106.16 3 2 2 21 238.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.02 6.34 -28.57 2 2 1 16 237.411 1 ↓
Hi High (pH 8-9.5) 3.02 5.55 -37.32 2 2 1 20 237.411 1 ↓
Lo Low (pH 4.5-6) 3.02 7.6 -105.39 3 2 2 21 238.419 1 ↓

Parameters Provided:

ring.id = 316277
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 = 316277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=316277&filter.purchasability=annotated

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