UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(cyclobutylmethyl)pyrrolidin-3-yl]methanamine [(3R)-1-(cyclobutylmethyl)pyrrol…

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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) 0.69 4.53 -102.58 4 2 2 32 170.3 3 ↓
Hi High (pH 8-9.5) 0.69 4.15 -31.84 3 2 1 30 169.292 3 ↓
Mid Mid (pH 6-8) 0.69 2.1 -42.44 3 2 1 31 169.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-(cyclobutylmethyl)pyrrolidin-3-yl]methanamine [(3S)-1-(cyclobutylmethyl)pyrrol…

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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) 0.69 4.55 -101.97 4 2 2 32 170.3 3 ↓
Hi High (pH 8-9.5) 0.69 4.17 -32.4 3 2 1 30 169.292 3 ↓
Mid Mid (pH 6-8) 0.69 2.12 -43.08 3 2 1 31 169.292 3 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(cyclobutylmethyl)-N-propyl-pyrrolidin-3-amine (3R)-1-(cyclobutylmethyl)-N-prop…

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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) 2.17 4.9 -35.5 2 2 1 20 197.346 5 ↓
Lo Low (pH 4.5-6) 2.17 7.37 -109.22 3 2 2 21 198.354 5 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(cyclobutylmethyl)-N-propyl-pyrrolidin-3-amine (3S)-1-(cyclobutylmethyl)-N-prop…

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) 2.17 4.87 -36.3 2 2 1 20 197.346 5 ↓
Lo Low (pH 4.5-6) 2.17 7.32 -108.39 3 2 2 21 198.354 5 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(cyclobutylmethyl)-N-ethyl-pyrrolidin-3-amine (3R)-1-(cyclobutylmethyl)-N-ethy…

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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) 1.67 5.21 -32.5 2 2 1 16 183.319 4 ↓
Hi High (pH 8-9.5) 1.67 2.84 -0.69 1 2 0 15 182.311 4 ↓
Lo Low (pH 4.5-6) 1.67 4.04 -35.4 2 2 1 20 183.319 4 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(cyclobutylmethyl)-N-ethyl-pyrrolidin-3-amine (3S)-1-(cyclobutylmethyl)-N-ethy…

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) 1.67 5.38 -31.66 2 2 1 16 183.319 4 ↓
Hi High (pH 8-9.5) 1.67 2.92 -0.62 1 2 0 15 182.311 4 ↓
Lo Low (pH 4.5-6) 1.67 4.11 -35.46 2 2 1 20 183.319 4 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(cyclobutylmethyl)-N-methyl-pyrrolidin-3-amine (3R)-1-(cyclobutylmethyl)-N-meth…

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) 1.29 4.28 -32.45 2 2 1 16 169.292 3 ↓
Hi High (pH 8-9.5) 1.29 1.92 -0.85 1 2 0 15 168.284 3 ↓
Lo Low (pH 4.5-6) 1.29 3.22 -36.68 2 2 1 20 169.292 3 ↓

Analogs

44685381
44685381
44685384
44685384
44685387
44685387
44685389
44685389
45651250
45651250

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(cyclobutylmethyl)-N-methyl-pyrrolidin-3-amine (3S)-1-(cyclobutylmethyl)-N-meth…

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) 1.29 4.32 -31.81 2 2 1 16 169.292 3 ↓
Hi High (pH 8-9.5) 1.29 1.97 -0.81 1 2 0 15 168.284 3 ↓
Lo Low (pH 4.5-6) 1.29 3.25 -36.43 2 2 1 20 169.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-(Cyclobutylmethyl)pyrrolidin-3-amine dihydrochloride (S)-1-(Cyclobutylmethyl)pyrrolid…

Find On: PubMed — Wikipedia — Google

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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) 0.38 1.43 -40.72 3 2 1 31 155.265 2 ↓
Lo Low (pH 4.5-6) 0.38 3.59 -30.48 3 2 1 30 155.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-(Cyclobutylmethyl)pyrrolidin-3-amine dihydrochloride (R)-1-(Cyclobutylmethyl)pyrrolid…

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) 0.38 1.43 -41.74 3 2 1 31 155.265 2 ↓
Lo Low (pH 4.5-6) 0.38 3.59 -31.52 3 2 1 30 155.265 2 ↓

Parameters Provided:

ring.id = 543886
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 = 543886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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