UCSF
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Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-9H-fluoren-2-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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) 5.85 11.55 -5.13 1 1 0 12 273.379 2 ↓
Lo Low (pH 4.5-6) 5.85 11.93 -36.76 2 1 1 17 274.387 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-9H-fluoren-2-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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) 5.85 11.13 -4.66 1 1 0 12 273.379 2 ↓
Lo Low (pH 4.5-6) 5.85 11.7 -40.49 2 1 1 17 274.387 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-9H-fluoren-2-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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) 5.85 11.37 -4.64 1 1 0 12 273.379 2 ↓
Lo Low (pH 4.5-6) 5.85 11.82 -37.61 2 1 1 17 274.387 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-9H-fluoren-2-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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) 5.85 11.23 -4.75 1 1 0 12 273.379 2 ↓
Lo Low (pH 4.5-6) 5.85 11.67 -39.99 2 1 1 17 274.387 2 ↓

Parameters Provided:

ring.id = 546573
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 = 546573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546573&filter.purchasability=annotated

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