UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-6-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2R,6R)-6-methyl-2-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) 1.88 8.42 -85.8 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.88 7.23 -44.86 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-6-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2R,6S)-6-methyl-2-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) 1.88 7.98 -84.38 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.88 6.82 -41.94 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-6-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2S,6R)-6-methyl-2-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) 1.88 7.87 -83.66 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.88 6.8 -41.35 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-6-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2S,6S)-6-methyl-2-piperidyl]-[…

Find On: PubMed — Wikipedia — Google

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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) 1.88 8.37 -82.49 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.88 7.18 -42.14 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-3-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2S,3R)-3-methyl-2-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) 1.79 8.04 -94.03 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.79 6.52 -42.96 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2S,3S)-3-methyl-2-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) 1.79 8.15 -89.43 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.79 6.88 -44.12 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-3-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2R,3R)-3-methyl-2-piperidyl]-[…

Find On: PubMed — Wikipedia — Google

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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) 1.79 8.4 -85.51 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.79 7.14 -43.36 2 4 1 37 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-3-methyl-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2R,3S)-3-methyl-2-piperidyl]-[…

Find On: PubMed — Wikipedia — Google

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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) 1.79 8 -91.28 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.79 6.44 -43.71 2 4 1 37 294.463 3 ↓

Analogs

34491485
34491485
34491484
34491484
36976719
36976719

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2S)-2-piperidyl]-[4-(pyrrolidi…

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) 1.55 7.69 -83.76 3 4 2 41 281.444 3 ↓
Hi High (pH 8-9.5) 1.55 6.43 -42.23 2 4 1 37 280.436 3 ↓

Analogs

34491485
34491485
34491484
34491484
36976719
36976719

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(2R)-2-piperidyl]-[4-(pyrrolidi…

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) 1.55 7.72 -86.9 3 4 2 41 281.444 3 ↓
Hi High (pH 8-9.5) 1.55 6.49 -44.95 2 4 1 37 280.436 3 ↓

Parameters Provided:

ring.id = 16111
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 = 16111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16111&filter.purchasability=annotated

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