UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]pyrrolidin-2-one 1-[4-[[(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) 3.34 8.54 -10.03 1 3 0 32 268.36 3 ↓
Lo Low (pH 4.5-6) 3.34 8.92 -38.71 2 3 1 37 269.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]pyrrolidin-2-one 1-[4-[[(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) 3.34 8.12 -9.85 1 3 0 32 268.36 3 ↓
Lo Low (pH 4.5-6) 3.34 8.69 -42.69 2 3 1 37 269.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]pyrrolidin-2-one 1-[4-[[(1S,5R,6R)-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) 3.34 8.36 -9.99 1 3 0 32 268.36 3 ↓
Lo Low (pH 4.5-6) 3.34 8.81 -40.08 2 3 1 37 269.368 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]pyrrolidin-2-one 1-[4-[[(1S,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) 3.34 8.23 -9.73 1 3 0 32 268.36 3 ↓
Lo Low (pH 4.5-6) 3.34 8.67 -42.35 2 3 1 37 269.368 3 ↓

Parameters Provided:

ring.id = 554323
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 = 554323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=554323&filter.purchasability=annotated

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