UCSF
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Analogs

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Popular Name: (1R,5R,6R)-N-(2-benzylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-(2-benzylphenyl)bic…

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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) 5.89 12.05 -3.07 1 1 0 12 275.395 4 ↓
Lo Low (pH 4.5-6) 5.89 12.09 -29.8 2 1 1 17 276.403 4 ↓

Analogs

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Popular Name: (1R,5R,6S)-N-(2-benzylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-(2-benzylphenyl)bic…

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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) 5.89 11.71 -3.13 1 1 0 12 275.395 4 ↓
Lo Low (pH 4.5-6) 5.89 11.76 -38.47 2 1 1 17 276.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-(2-benzylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-(2-benzylphenyl)bic…

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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) 5.89 11.81 -3.24 1 1 0 12 275.395 4 ↓
Lo Low (pH 4.5-6) 5.89 12.15 -31.16 2 1 1 17 276.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-(2-benzylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-(2-benzylphenyl)bic…

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) 5.89 11.79 -3.25 1 1 0 12 275.395 4 ↓
Lo Low (pH 4.5-6) 5.89 11.75 -37.86 2 1 1 17 276.403 4 ↓

Parameters Provided:

ring.id = 546748
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 = 546748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546748&filter.purchasability=annotated

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