UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-4-phenyl-N-(3-pyrrolidin-1-ylpropyl)butan-2-amine (2S)-4-phenyl-N-(3-pyrrolidin-1-…

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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) 3.45 10.62 -109.12 3 2 2 21 262.441 8 ↓
Hi High (pH 8-9.5) 3.45 9.32 -34.79 2 2 1 16 261.433 8 ↓
Mid Mid (pH 6-8) 3.45 8.09 -42.02 2 2 1 20 261.433 8 ↓

Analogs

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Popular Name: (2R)-4-phenyl-N-(3-pyrrolidin-1-ylpropyl)butan-2-amine (2R)-4-phenyl-N-(3-pyrrolidin-1-…

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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) 3.45 10.62 -109.1 3 2 2 21 262.441 8 ↓
Hi High (pH 8-9.5) 3.45 9.47 -34.13 2 2 1 16 261.433 8 ↓
Mid Mid (pH 6-8) 3.45 8.09 -41.97 2 2 1 20 261.433 8 ↓

Analogs

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Popular Name: 4-[(3S)-3-(3-pyrrolidin-1-ylpropylamino)butyl]phenol 4-[(3S)-3-(3-pyrrolidin-1-ylprop…

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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) 2.97 7.75 -113.92 4 3 2 41 278.44 8 ↓
Hi High (pH 8-9.5) 2.97 6.46 -38.99 3 3 1 37 277.432 8 ↓
Mid Mid (pH 6-8) 2.97 5.23 -46.43 3 3 1 40 277.432 8 ↓

Analogs

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Popular Name: 4-[(3R)-3-(3-pyrrolidin-1-ylpropylamino)butyl]phenol 4-[(3R)-3-(3-pyrrolidin-1-ylprop…

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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) 2.97 7.75 -112.16 4 3 2 41 278.44 8 ↓
Hi High (pH 8-9.5) 2.97 6.6 -37.64 3 3 1 37 277.432 8 ↓
Mid Mid (pH 6-8) 2.97 5.23 -45.55 3 3 1 40 277.432 8 ↓

Analogs

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Popular Name: 3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine 3-phenyl-N-(3-pyrrolidin-1-ylpro…

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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) 2.77 9.96 -106.53 3 2 2 21 248.414 8 ↓
Hi High (pH 8-9.5) 2.77 8.55 -34.08 2 2 1 16 247.406 8 ↓
Mid Mid (pH 6-8) 2.77 7.43 -42.43 2 2 1 20 247.406 8 ↓

Analogs

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Popular Name: (2S)-2-methyl-N-(3-phenylpropyl)-3-pyrrolidin-1-yl-propan-1-amine (2S)-2-methyl-N-(3-phenylpropyl)…

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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) 3.25 10.75 -102.95 3 2 2 21 262.441 8 ↓
Mid Mid (pH 6-8) 3.25 8.57 -41.1 2 2 1 20 261.433 8 ↓

Analogs

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Popular Name: (2R)-2-methyl-N-(3-phenylpropyl)-3-pyrrolidin-1-yl-propan-1-amine (2R)-2-methyl-N-(3-phenylpropyl)…

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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) 3.25 10.74 -108.4 3 2 2 21 262.441 8 ↓
Mid Mid (pH 6-8) 3.25 8.64 -38.5 2 2 1 20 261.433 8 ↓

Analogs

37846591
37846591
37846592
37846592

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Popular Name: (2S)-4-(4-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)butan-2-amine (2S)-4-(4-methoxyphenyl)-N-(3-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) 3.51 9.91 -109.91 3 3 2 30 292.467 9 ↓
Hi High (pH 8-9.5) 3.51 8.72 -35.68 2 3 1 26 291.459 9 ↓
Mid Mid (pH 6-8) 3.51 7.46 -43.37 2 3 1 29 291.459 9 ↓

Analogs

37846591
37846591
37846592
37846592

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Popular Name: (2R)-4-(4-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)butan-2-amine (2R)-4-(4-methoxyphenyl)-N-(3-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) 3.51 9.91 -109.27 3 3 2 30 292.467 9 ↓
Hi High (pH 8-9.5) 3.51 8.88 -34.84 2 3 1 26 291.459 9 ↓
Mid Mid (pH 6-8) 3.51 7.45 -43.14 2 3 1 29 291.459 9 ↓

Analogs

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Popular Name: (2S)-4-methyl-4-phenyl-N-(3-pyrrolidin-1-ylpropyl)pentan-2-amine (2S)-4-methyl-4-phenyl-N-(3-pyrr…

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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) 4.18 11.42 -105.22 3 2 2 21 290.495 8 ↓
Mid Mid (pH 6-8) 4.18 8.98 -38.72 2 2 1 20 289.487 8 ↓

Analogs

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Popular Name: (2R)-4-methyl-4-phenyl-N-(3-pyrrolidin-1-ylpropyl)pentan-2-amine (2R)-4-methyl-4-phenyl-N-(3-pyrr…

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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) 4.18 11.43 -105.52 3 2 2 21 290.495 8 ↓
Mid Mid (pH 6-8) 4.18 8.99 -38.88 2 2 1 20 289.487 8 ↓

Analogs

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Popular Name: (2S)-1-(3-phenylpropylamino)-3-pyrrolidin-1-yl-propan-2-ol (2S)-1-(3-phenylpropylamino)-3-p…

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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) 1.86 6.92 -105.19 4 3 2 41 264.413 8 ↓
Hi High (pH 8-9.5) 1.86 5.56 -34.12 3 3 1 37 263.405 8 ↓
Mid Mid (pH 6-8) 1.86 7.45 -43.66 3 3 1 44 263.405 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-phenylpropylamino)-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-(3-phenylpropylamino)-3-p…

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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) 1.86 7.18 -105.72 4 3 2 41 264.413 8 ↓
Hi High (pH 8-9.5) 1.86 5.77 -34.51 3 3 1 37 263.405 8 ↓
Mid Mid (pH 6-8) 1.86 7.69 -42.52 3 3 1 44 263.405 8 ↓

Parameters Provided:

ring.id = 25632
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 = 25632 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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