UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[4-(2-hydroxyethyl)pipera…

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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) 0.14 -0.56 -37.35 3 5 1 51 286.44 6 ↓
Mid Mid (pH 6-8) 0.14 1.78 -81.44 4 5 2 53 287.448 6 ↓

Analogs

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Popular Name: 1-[4-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one 1-[4-[(2R)-2-hydroxy-3-(4-methyl…

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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) 1.79 4.8 -43.06 2 5 1 48 326.505 5 ↓

Analogs

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Popular Name: (2S)-1-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2S)-1-[(3R)-4-(2-methoxyethyl)-…

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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) 1.08 5.01 -80.01 3 5 2 42 315.502 7 ↓
Mid Mid (pH 6-8) 1.08 2.86 -36.15 2 5 1 40 314.494 7 ↓

Analogs

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Popular Name: (2R)-1-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[(3R)-4-(2-methoxyethyl)-…

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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) 1.08 4.95 -79.77 3 5 2 42 315.502 7 ↓
Mid Mid (pH 6-8) 1.08 2.81 -35.75 2 5 1 40 314.494 7 ↓

Analogs

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Popular Name: (2R)-1-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[(3S)-4-(2-ethoxyethyl)-3…

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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) 1.46 5.59 -80.55 3 5 2 42 329.529 8 ↓
Mid Mid (pH 6-8) 1.46 3.36 -36.34 2 5 1 40 328.521 8 ↓

Analogs

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Popular Name: (2R)-1-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[(3R)-3-ethyl-4-(2-methox…

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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) 1.62 5.52 -80.37 3 5 2 42 329.529 8 ↓
Mid Mid (pH 6-8) 1.62 3.35 -35.78 2 5 1 40 328.521 8 ↓

Analogs

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Popular Name: (2R)-1-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[(3S)-3-ethyl-4-(2-methox…

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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) 1.62 5.25 -80.79 3 5 2 42 329.529 8 ↓
Mid Mid (pH 6-8) 1.62 2.96 -36.78 2 5 1 40 328.521 8 ↓

Analogs

44124693
44124693
44124697
44124697

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Popular Name: (2R)-1-[4-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2R)-1-[4-[(2S)-2-hydroxy-3-(4-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) 1.83 4.49 -85.8 4 5 2 53 343.556 7 ↓
Mid Mid (pH 6-8) 1.83 2.24 -36.38 3 5 1 51 342.548 7 ↓

Analogs

44124693
44124693
44124697
44124697

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Popular Name: (2R)-1-[4-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2R)-1-[4-[(2R)-2-hydroxy-3-(4-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) 1.83 4.45 -85.21 4 5 2 53 343.556 7 ↓
Mid Mid (pH 6-8) 1.83 2.18 -35.99 3 5 1 51 342.548 7 ↓

Analogs

44124693
44124693
44124697
44124697

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Popular Name: (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2S)-1-[4-[(2S)-2-hydroxy-3-(4-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) 1.83 4.44 -85.33 4 5 2 53 343.556 7 ↓
Mid Mid (pH 6-8) 1.83 2.21 -35.93 3 5 1 51 342.548 7 ↓

Analogs

44124693
44124693
44124697
44124697

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2S)-1-[4-[(2R)-2-hydroxy-3-(4-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) 1.83 4.49 -85.87 4 5 2 53 343.556 7 ↓
Mid Mid (pH 6-8) 1.83 2.22 -36.34 3 5 1 51 342.548 7 ↓

Analogs

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Popular Name: (2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2S)-1-[4-[(2R)-2-hydroxypropyl]…

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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) 0.50 0.21 -36.76 3 5 1 51 300.467 6 ↓
Mid Mid (pH 6-8) 0.50 2.5 -84.3 4 5 2 53 301.475 6 ↓

Analogs

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Popular Name: (2R)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[4-[(2R)-2-hydroxypropyl]…

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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) 0.50 0.25 -36.43 3 5 1 51 300.467 6 ↓
Mid Mid (pH 6-8) 0.50 2.56 -83.5 4 5 2 53 301.475 6 ↓

Analogs

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Popular Name: (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2S)-1-[4-[(2S)-2-hydroxypropyl]…

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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) 0.50 0.2 -36.58 3 5 1 51 300.467 6 ↓
Mid Mid (pH 6-8) 0.50 2.5 -83.66 4 5 2 53 301.475 6 ↓

Analogs

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Popular Name: (2R)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-[4-[(2S)-2-hydroxypropyl]…

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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) 0.50 0.16 -36.87 3 5 1 51 300.467 6 ↓
Mid Mid (pH 6-8) 0.50 2.48 -84.13 4 5 2 53 301.475 6 ↓

Analogs

20270250
20270250

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Popular Name: 1-methyl-4-[3-(1-piperidyl)propyl]piperazine 1-methyl-4-[3-(1-piperidyl)propy…

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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) 1.44 6.83 -80.14 2 3 2 12 227.396 4 ↓
Mid Mid (pH 6-8) 1.44 6.72 -99.2 2 3 2 12 227.396 4 ↓
Mid Mid (pH 6-8) 1.44 4.46 -33.34 1 3 1 11 226.388 4 ↓

Parameters Provided:

ring.id = 295142
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 = 295142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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