UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42463443
42463443
42463444
42463444

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Popular Name: 1-(2,2-difluoroethyl)-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine 1-(2,2-difluoroethyl)-4-[[(2S)-t…

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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) 1.68 2.91 -5.19 0 3 0 16 248.317 4 ↓
Mid Mid (pH 6-8) 1.68 5.16 -32.9 1 3 1 17 249.325 4 ↓

Analogs

42463443
42463443
42463444
42463444

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Popular Name: 1-(2,2-difluoroethyl)-4-[[(2R)-tetrahydropyran-2-yl]methyl]piperazine 1-(2,2-difluoroethyl)-4-[[(2R)-t…

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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) 1.68 2.79 -5.19 0 3 0 16 248.317 4 ↓
Mid Mid (pH 6-8) 1.68 5.13 -33.02 1 3 1 17 249.325 4 ↓

Analogs

42463513
42463513
42463514
42463514

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Popular Name: 2-(diethylamino)-1-[4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazin-1-yl]ethanone 2-(diethylamino)-1-[4-[[(2S)-tet…

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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) 1.22 5.92 -36.57 1 5 1 37 298.451 6 ↓
Hi High (pH 8-9.5) 1.22 3.99 -8.26 0 5 0 36 297.443 6 ↓
Mid Mid (pH 6-8) 1.22 8.16 -93.11 2 5 2 38 299.459 6 ↓

Analogs

42463513
42463513
42463514
42463514

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Popular Name: 2-(diethylamino)-1-[4-[[(2R)-tetrahydropyran-2-yl]methyl]piperazin-1-yl]ethanone 2-(diethylamino)-1-[4-[[(2R)-tet…

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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) 1.22 5.9 -36.61 1 5 1 37 298.451 6 ↓
Hi High (pH 8-9.5) 1.22 3.88 -8.34 0 5 0 36 297.443 6 ↓
Mid Mid (pH 6-8) 1.22 8.16 -93.51 2 5 2 38 299.459 6 ↓

Analogs

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Popular Name: N,N-diethyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine-1-sulfonamide N,N-diethyl-4-[[(2S)-tetrahydrop…

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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) 1.25 2.8 -8.25 0 6 0 53 319.471 6 ↓
Mid Mid (pH 6-8) 1.25 5.05 -41.86 1 6 1 54 320.479 6 ↓

Analogs

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Popular Name: N,N-diethyl-4-[[(2R)-tetrahydropyran-2-yl]methyl]piperazine-1-sulfonamide N,N-diethyl-4-[[(2R)-tetrahydrop…

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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) 1.25 2.65 -8.98 0 6 0 53 319.471 6 ↓
Mid Mid (pH 6-8) 1.25 4.86 -46.13 1 6 1 54 320.479 6 ↓

Analogs

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Popular Name: (2R)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2R)-1-(2-ethoxyethyl)-2-ethyl-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) 2.34 6.26 -30.13 1 4 1 26 285.452 7 ↓
Mid Mid (pH 6-8) 2.34 4.12 -3.59 0 4 0 25 284.444 7 ↓
Mid Mid (pH 6-8) 2.34 6.37 -30.13 1 4 1 26 285.452 7 ↓

Analogs

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Popular Name: (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2S)-1-(2-ethoxyethyl)-2-ethyl-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) 2.34 5.89 -29.85 1 4 1 26 285.452 7 ↓
Mid Mid (pH 6-8) 2.34 3.67 -3.53 0 4 0 25 284.444 7 ↓
Mid Mid (pH 6-8) 2.34 6 -31.76 1 4 1 26 285.452 7 ↓

Analogs

43966426
43966426
43966428
43966428

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Popular Name: (2R)-1-(2-methoxyethyl)-2-methyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2R)-1-(2-methoxyethyl)-2-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) 1.43 4.82 -30.13 1 4 1 26 257.398 5 ↓
Mid Mid (pH 6-8) 1.43 2.56 -3.78 0 4 0 25 256.39 5 ↓
Mid Mid (pH 6-8) 1.43 4.72 -29.79 1 4 1 26 257.398 5 ↓

Analogs

43966426
43966426
43966428
43966428

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Popular Name: (2S)-1-(2-methoxyethyl)-2-methyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2S)-1-(2-methoxyethyl)-2-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) 1.43 4.38 -31.83 1 4 1 26 257.398 5 ↓
Mid Mid (pH 6-8) 1.43 4.29 -29.66 1 4 1 26 257.398 5 ↓
Mid Mid (pH 6-8) 1.43 2.07 -3.74 0 4 0 25 256.39 5 ↓

Analogs

43966426
43966426
43966428
43966428

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-ethoxyethyl)-2-methyl-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2S)-1-(2-ethoxyethyl)-2-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) 1.80 5.35 -31.73 1 4 1 26 271.425 6 ↓
Mid Mid (pH 6-8) 1.80 5.27 -29.72 1 4 1 26 271.425 6 ↓
Mid Mid (pH 6-8) 1.80 3.06 -3.59 0 4 0 25 270.417 6 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1-(2-methoxyethyl)-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2R)-2-ethyl-1-(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) 1.96 5.41 -30.21 1 4 1 26 271.425 6 ↓
Mid Mid (pH 6-8) 1.96 3.16 -3.7 0 4 0 25 270.417 6 ↓
Mid Mid (pH 6-8) 1.96 5.3 -29.99 1 4 1 26 271.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-1-(2-methoxyethyl)-4-[[(2S)-tetrahydropyran-2-yl]methyl]piperazine (2S)-2-ethyl-1-(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) 1.96 5.02 -31.95 1 4 1 26 271.425 6 ↓
Mid Mid (pH 6-8) 1.96 2.69 -3.6 0 4 0 25 270.417 6 ↓
Mid Mid (pH 6-8) 1.96 4.91 -29.78 1 4 1 26 271.425 6 ↓

Parameters Provided:

ring.id = 58253
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 = 58253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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