UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(1R,5R,6R)-6-bicyclo[3.2…

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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) 1.57 3.49 -51.94 2 3 1 51 242.364 2 ↓
Hi High (pH 8-9.5) 1.57 2.75 -10.08 1 3 0 46 241.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,5R,6R)-6-bicyclo[3.2…

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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) 1.57 3.54 -50.53 2 3 1 51 242.364 2 ↓
Hi High (pH 8-9.5) 1.57 2.89 -10.45 1 3 0 46 241.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(1R,5R,6S)-6-bicyclo[3.2…

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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) 1.57 3.22 -54.65 2 3 1 51 242.364 2 ↓
Hi High (pH 8-9.5) 1.57 2.03 -10.51 1 3 0 46 241.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,5R,6S)-6-bicyclo[3.2…

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) 1.57 3.23 -52.74 2 3 1 51 242.364 2 ↓
Hi High (pH 8-9.5) 1.57 2.12 -10.81 1 3 0 46 241.356 2 ↓

Parameters Provided:

ring.id = 554387
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 = 554387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=554387&filter.purchasability=annotated

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