UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6R)-6-methyl-3-piperidyl]isoindoline 2-[(3S,6R)-6-methyl-3-piperidyl]…

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) 1.83 5.89 -34.55 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 4.6 -39.15 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 7.13 -112.2 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6S)-6-methyl-3-piperidyl]isoindoline 2-[(3S,6S)-6-methyl-3-piperidyl]…

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) 1.83 6.16 -34.51 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 4.89 -38.29 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 7.42 -112.8 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6R)-6-methyl-3-piperidyl]isoindoline 2-[(3R,6R)-6-methyl-3-piperidyl]…

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) 1.83 6.15 -33.47 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 4.88 -38.37 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 7.42 -112.83 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6S)-6-methyl-3-piperidyl]isoindoline 2-[(3R,6S)-6-methyl-3-piperidyl]…

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) 1.83 5.89 -33.35 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 4.59 -39.29 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.83 7.13 -112.22 3 2 2 21 218.344 1 ↓

Parameters Provided:

ring.id = 316344
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 = 316344 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316344&filter.purchasability=annotated

Embed Link to Results