UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R,5R,6R)-6-bicyclo[…

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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) 2.15 5.69 -34.64 2 2 1 20 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.68 -31.48 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 8.19 -102.42 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8S)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8S)-N-[(1R,5R,6R)-6-bicyclo[…

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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) 2.15 5.26 -34.46 2 2 1 20 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.11 -30.88 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.82 -104.76 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1R,5R,6R)-6-bicyclo[…

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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) 2.15 5.16 -35 2 2 1 20 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.14 -30.68 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.72 -105.08 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8S)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8S)-N-[(1R,5R,6R)-6-bicyclo[…

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) 2.15 5.39 -35.35 2 2 1 20 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.57 -31.49 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.15 7.97 -102.74 3 2 2 21 220.36 2 ↓

Parameters Provided:

ring.id = 564908
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 = 564908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564908&filter.purchasability=annotated

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