UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-isoindoline-1,3-dione 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.54 6.68 -8.19 1 4 0 51 268.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-isoindoline-1,3-dione 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.54 6.27 -7.92 1 4 0 51 268.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-isoindoline-1,3-dione 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.54 6.5 -7.9 1 4 0 51 268.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-2-methyl-isoindoline-1,3-dione 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.54 6.38 -7.62 1 4 0 51 268.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]isoindoline-1,3-dione 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.47 4.3 -7.81 2 4 0 62 254.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]isoindoline-1,3-dione 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.47 3.88 -7.62 2 4 0 62 254.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]isoindoline-1,3-dione 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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) 3.47 4.11 -7.55 2 4 0 62 254.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]isoindoline-1,3-dione 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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) 3.47 3.99 -7.29 2 4 0 62 254.289 2 ↓

Parameters Provided:

ring.id = 546539
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 = 546539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546539&filter.purchasability=annotated

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