UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,6R)-6-methyl-3-piperidyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[(3S,6R)-6-methyl-3-piperidyl]…

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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) 0.27 3.94 -83.32 3 4 2 39 222.336 1 ↓
Hi High (pH 8-9.5) 0.27 3.47 -47.74 2 4 1 38 221.328 1 ↓
Hi High (pH 8-9.5) 0.27 2.68 -27.74 2 4 1 34 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,6S)-6-methyl-3-piperidyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[(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) 0.27 4.22 -83.08 3 4 2 39 222.336 1 ↓
Hi High (pH 8-9.5) 0.27 2.49 -6.91 1 4 0 33 220.32 1 ↓
Hi High (pH 8-9.5) 0.27 2.95 -27.82 2 4 1 34 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,6R)-6-methyl-3-piperidyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[(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) 0.27 4.05 -86.61 3 4 2 39 222.336 1 ↓
Hi High (pH 8-9.5) 0.27 2.78 -27.49 2 4 1 34 221.328 1 ↓
Hi High (pH 8-9.5) 0.27 2.32 -6.72 1 4 0 33 220.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,6S)-6-methyl-3-piperidyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[(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) 0.27 3.76 -86.18 3 4 2 39 222.336 1 ↓
Hi High (pH 8-9.5) 0.27 2.52 -27.63 2 4 1 34 221.328 1 ↓
Hi High (pH 8-9.5) 0.27 2.05 -6.59 1 4 0 33 220.32 1 ↓

Parameters Provided:

ring.id = 316358
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 = 316358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=316358&filter.purchasability=annotated

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