UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36996576
36996576
36996577
36996577
37047744
37047744

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Popular Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidyl)piperazin-1-yl]methyl]phenol 2-[[(3S)-3-(2-hydroxyethyl)-4-(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) 2.29 2.51 -34.99 3 5 1 51 362.538 6 ↓
Mid Mid (pH 6-8) 2.29 2.38 -34.45 3 5 1 51 362.538 6 ↓
Lo Low (pH 4.5-6) 2.29 4.82 -85.27 4 5 2 53 363.546 6 ↓

Analogs

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Popular Name: 2-[(2S)-4-[(4-fluoro-3-methoxy-phenyl)methyl]-1-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol 2-[(2S)-4-[(4-fluoro-3-methoxy-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) 2.50 4.66 -37.87 2 5 1 40 394.555 7 ↓
Mid Mid (pH 6-8) 2.50 4.53 -41.19 2 5 1 40 394.555 7 ↓
Lo Low (pH 4.5-6) 2.50 6.92 -98.78 3 5 2 42 395.563 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.24 6.33 -48.96 2 6 1 57 394.511 7 ↓
Mid Mid (pH 6-8) 2.24 4.11 -10.82 1 6 0 56 393.503 7 ↓
Mid Mid (pH 6-8) 2.24 6.29 -41.62 2 6 1 57 394.511 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.28 5.63 -50.25 2 7 1 67 424.537 8 ↓
Mid Mid (pH 6-8) 2.28 3.43 -11.14 1 7 0 65 423.529 8 ↓
Mid Mid (pH 6-8) 2.28 5.6 -43.83 2 7 1 67 424.537 8 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol 2-[(2S)-1-[(3,4-difluorophenyl)m…

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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) 2.61 5.63 -38.97 2 4 1 31 382.519 6 ↓
Mid Mid (pH 6-8) 2.61 7.84 -113.78 3 4 2 32 383.527 6 ↓
Mid Mid (pH 6-8) 2.61 7.77 -95.75 3 4 2 32 383.527 6 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-1-piperidyl]ethanone 1-[4-[(3S)-3-(2-hydroxyethyl)-4-…

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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) 1.07 4.85 -51.1 2 6 1 57 376.521 6 ↓
Mid Mid (pH 6-8) 1.07 2.61 -13.03 1 6 0 56 375.513 6 ↓
Mid Mid (pH 6-8) 1.07 4.78 -45.69 2 6 1 57 376.521 6 ↓

Analogs

20993485
20993485

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Popular Name: 2-[(2S)-4-[(3,5-dimethylphenyl)methyl]-1-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol 2-[(2S)-4-[(3,5-dimethylphenyl)m…

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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) 3.18 8.86 -88.19 3 4 2 32 375.601 6 ↓
Mid Mid (pH 6-8) 3.18 6.59 -34.27 2 4 1 31 374.593 6 ↓

Analogs

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Popular Name: 1-[4-[(3S)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-1-piperidyl]ethanone 1-[4-[(3S)-4-[(2-ethoxyphenyl)me…

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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) 1.42 5.79 -48.59 2 6 1 57 390.548 7 ↓
Hi High (pH 8-9.5) 1.42 3.47 -12.39 1 6 0 56 389.54 7 ↓
Mid Mid (pH 6-8) 1.42 5.69 -40.71 2 6 1 57 390.548 7 ↓

Analogs

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Popular Name: 1-[4-[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-1-piperidyl]ethanone 1-[4-[(3S)-4-[(4-ethoxyphenyl)me…

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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) 1.47 5.63 -50.89 2 6 1 57 390.548 7 ↓
Mid Mid (pH 6-8) 1.47 3.39 -12.29 1 6 0 56 389.54 7 ↓
Mid Mid (pH 6-8) 1.47 5.63 -46.7 2 6 1 57 390.548 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(2-fluorophenyl)methyl]-4-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol 2-[(2S)-1-[(2-fluorophenyl)methy…

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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) 2.47 5.53 -37.66 2 4 1 31 364.529 6 ↓
Mid Mid (pH 6-8) 2.47 5.53 -39.1 2 4 1 31 364.529 6 ↓
Mid Mid (pH 6-8) 2.47 7.73 -83.62 3 4 2 32 365.537 6 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol 2-[(2R)-1-[(2-fluorophenyl)methy…

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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) 2.47 5.22 -35.45 2 4 1 31 364.529 6 ↓
Mid Mid (pH 6-8) 2.47 5.43 -35.59 2 4 1 31 364.529 6 ↓
Lo Low (pH 4.5-6) 2.47 7.36 -82.5 3 4 2 32 365.537 6 ↓

Parameters Provided:

ring.id = 23083
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 = 23083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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