UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(2S)-3-methyl-2-py…

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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) 3.15 9.93 -109.49 3 2 2 21 250.43 5 ↓
Hi High (pH 8-9.5) 3.15 9.45 -29.18 2 2 1 16 249.422 5 ↓
Mid Mid (pH 6-8) 3.15 8.01 -32.34 2 2 1 20 249.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(2R)-3-methyl-2-py…

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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) 3.15 9.78 -109.64 3 2 2 21 250.43 5 ↓
Hi High (pH 8-9.5) 3.15 9.71 -28.97 2 2 1 16 249.422 5 ↓
Mid Mid (pH 6-8) 3.15 7.74 -32.49 2 2 1 20 249.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(2S)-3-methyl-2-py…

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) 3.15 9.67 -114.25 3 2 2 21 250.43 5 ↓
Hi High (pH 8-9.5) 3.15 7.67 -30.17 2 2 1 16 249.422 5 ↓
Mid Mid (pH 6-8) 3.15 7.73 -36.18 2 2 1 20 249.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(2R)-3-methyl-2-py…

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) 3.15 9.6 -115.42 3 2 2 21 250.43 5 ↓
Hi High (pH 8-9.5) 3.15 9.25 -29.27 2 2 1 16 249.422 5 ↓
Mid Mid (pH 6-8) 3.15 7.56 -35.4 2 2 1 20 249.422 5 ↓

Parameters Provided:

ring.id = 551732
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 = 551732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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