UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: azocan-1-yl-[(2S)-piperazin-2-yl]methanone azocan-1-yl-[(2S)-piperazin-2-yl…

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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) 0.65 2.37 -47.06 3 4 1 49 226.344 1 ↓
Hi High (pH 8-9.5) 0.65 1.02 -7.21 2 4 0 44 225.336 1 ↓

Analogs

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Popular Name: azocan-1-yl-[(2R)-piperazin-2-yl]methanone azocan-1-yl-[(2R)-piperazin-2-yl…

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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) 0.65 2.59 -47.96 3 4 1 49 226.344 1 ↓
Hi High (pH 8-9.5) 0.65 1.24 -7.25 2 4 0 44 225.336 1 ↓

Analogs

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Popular Name: azocan-1-yl-[(2S,5R)-5-methylpiperazin-2-yl]methanone azocan-1-yl-[(2S,5R)-5-methylpip…

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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) 1.33 3 -38.43 3 4 1 49 240.371 1 ↓
Hi High (pH 8-9.5) 1.33 1.85 -6.72 2 4 0 44 239.363 1 ↓

Analogs

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Popular Name: azocan-1-yl-[(2S,5S)-5-methylpiperazin-2-yl]methanone azocan-1-yl-[(2S,5S)-5-methylpip…

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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) 1.33 3.23 -45.12 3 4 1 49 240.371 1 ↓
Hi High (pH 8-9.5) 1.33 1.96 -6.9 2 4 0 44 239.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: azocan-1-yl-[(2R,5R)-5-methylpiperazin-2-yl]methanone azocan-1-yl-[(2R,5R)-5-methylpip…

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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) 1.33 3.02 -43.89 3 4 1 49 240.371 1 ↓
Hi High (pH 8-9.5) 1.33 1.75 -7.09 2 4 0 44 239.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: azocan-1-yl-[(2R,5S)-5-methylpiperazin-2-yl]methanone azocan-1-yl-[(2R,5S)-5-methylpip…

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) 1.33 3.12 -37.47 3 4 1 49 240.371 1 ↓
Hi High (pH 8-9.5) 1.33 1.87 -6.22 2 4 0 44 239.363 1 ↓

Parameters Provided:

ring.id = 279034
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 = 279034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=279034&filter.purchasability=annotated

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