UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,5R)-3-(azocan-1-yl)-5-methyl-tetrahydrofuran-2-one (3S,5R)-3-(azocan-1-yl)-5-methyl…

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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) 1.20 7.62 -37.04 1 3 1 31 212.313 1 ↓
Hi High (pH 8-9.5) 1.20 6.32 -7.08 0 3 0 30 211.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3-(azocan-1-yl)-5-methyl-tetrahydrofuran-2-one (3S,5S)-3-(azocan-1-yl)-5-methyl…

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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) 1.20 7.54 -37.06 1 3 1 31 212.313 1 ↓
Hi High (pH 8-9.5) 1.20 6.22 -7.27 0 3 0 30 211.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3-(azocan-1-yl)-5-methyl-tetrahydrofuran-2-one (3R,5R)-3-(azocan-1-yl)-5-methyl…

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) 1.20 7.54 -37.46 1 3 1 31 212.313 1 ↓
Hi High (pH 8-9.5) 1.20 6.12 -6.33 0 3 0 30 211.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-3-(azocan-1-yl)-5-methyl-tetrahydrofuran-2-one (3R,5S)-3-(azocan-1-yl)-5-methyl…

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) 1.20 7.6 -37.2 1 3 1 31 212.313 1 ↓
Hi High (pH 8-9.5) 1.20 6.2 -6.64 0 3 0 30 211.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)tetrahydrofuran-2-one (3R)-3-(azocan-1-yl)tetrahydrofu…

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) 1.09 6.85 -36.82 1 3 1 31 198.286 1 ↓
Hi High (pH 8-9.5) 1.09 5.4 -6.64 0 3 0 30 197.278 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)tetrahydrofuran-2-one (3S)-3-(azocan-1-yl)tetrahydrofu…

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) 1.09 6.74 -36.85 1 3 1 31 198.286 1 ↓
Hi High (pH 8-9.5) 1.09 5.27 -8.18 0 3 0 30 197.278 1 ↓

Parameters Provided:

ring.id = 382367
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 = 382367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=382367&filter.purchasability=annotated

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