UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(3-methoxypropyl-oxo-BLAHyl)sulfanylacetyl]piperidine-4-carboxylic 1-[2-(3-methoxypropyl-oxo-BLAHyl…

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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) 2.56 9.85 -54.16 0 8 -1 105 496.656 8 ↓

Analogs

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Popular Name: 4-[[(4-methoxyphenyl)-oxo-BLAHyl]sulfanylmethyl]benzoic 4-[[(4-methoxyphenyl)-oxo-BLAHyl…

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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) 5.78 13.28 -55.96 0 6 -1 84 495.627 6 ↓

Analogs

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Popular Name: methyl 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) 4.19 9.45 -16.99 1 5 0 72 372.471 4 ↓
Hi High (pH 8-9.5) 4.65 7.19 -45.44 0 5 -1 75 371.463 4 ↓

Analogs

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Popular Name: [2-(2-thienyl)oxazol-4-yl]methylBLAHone [2-(2-thienyl)oxazol-4-yl]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) 4.25 6.48 -18.57 1 5 0 72 387.511 3 ↓

Analogs

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Popular Name: [4-(methoxymethyl)phenyl]BLAHone [4-(methoxymethyl)phenyl]BLAHone

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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) 4.02 7.76 -9.86 1 4 0 55 344.461 3 ↓

Analogs

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Popular Name: 3-[(oxoBLAHyl)methyl]benzamide 3-[(oxoBLAHyl)methyl]benzamide

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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) 2.81 5.57 -18.38 3 5 0 89 357.46 3 ↓
Hi High (pH 8-9.5) 3.27 3.31 -51.99 2 5 -1 92 356.452 3 ↓

Analogs

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Popular Name: (2S)-2-(3-methoxypropyl-oxo-BLAHyl)sulfanylpropanamide (2S)-2-(3-methoxypropyl-oxo-BLAH…

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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 5.67 -13.01 2 6 0 87 399.563 7 ↓

Analogs

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Popular Name: (2R)-2-(3-methoxypropyl-oxo-BLAHyl)sulfanylpropanamide (2R)-2-(3-methoxypropyl-oxo-BLAH…

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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 5.75 -13.07 2 6 0 87 399.563 7 ↓

Analogs

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Popular Name: (4-acetylphenyl)BLAHone (4-acetylphenyl)BLAHone

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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) 3.97 8.52 -12.39 1 4 0 63 342.445 2 ↓
Hi High (pH 8-9.5) 4.42 6.8 -47.63 0 4 -1 66 341.437 2 ↓

Analogs

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Popular Name: (4-nitrophenyl)BLAHone (4-nitrophenyl)BLAHone

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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) 4.03 8.34 -12.62 1 6 0 92 345.405 2 ↓
Mid Mid (pH 6-8) 4.48 6.72 -41.2 0 6 -1 95 344.397 2 ↓

Analogs

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Popular Name: N-cyclohexyl-2-(oxoBLAHyl)acetamide N-cyclohexyl-2-(oxoBLAHyl)acetamide

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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 7.37 -18.87 2 5 0 75 363.508 3 ↓
Hi High (pH 8-9.5) 3.70 4.41 -56.04 1 5 -1 78 362.5 3 ↓

Analogs

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Popular Name: (4-phenylthiazol-2-yl)methylBLAHone (4-phenylthiazol-2-yl)methylBLAHone

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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) 4.35 9.6 -15.55 1 4 0 59 397.55 3 ↓
Hi High (pH 8-9.5) 4.81 7.36 -53.14 0 4 -1 62 396.542 3 ↓

Analogs

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Popular Name: (3-chloro-5-ethoxy-4-hydroxy-phenyl)BLAHone (3-chloro-5-ethoxy-4-hydroxy-phe…

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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) 4.62 6.63 -9.63 2 5 0 75 394.905 3 ↓
Hi High (pH 8-9.5) 5.08 6.98 -40.72 1 5 -1 82 393.897 3 ↓

Analogs

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Popular Name: (4-hydroxyphenyl)methylBLAHone (4-hydroxyphenyl)methylBLAHone

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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) 3.54 5.95 -14.23 2 4 0 66 330.434 2 ↓
Mid Mid (pH 6-8) 4.00 3.69 -46.67 1 4 -1 69 329.426 2 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)BLAHone (3,4-dimethoxyphenyl)BLAHone

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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) 3.71 7.24 -11.86 1 5 0 64 360.46 3 ↓

Analogs

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Popular Name: 2,2,2-trifluoroethoxymethylBLAHone 2,2,2-trifluoroethoxymethylBLAHone

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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) 2.94 5.49 -16.25 1 4 0 55 336.36 4 ↓
Hi High (pH 8-9.5) 3.39 3.31 -46.17 0 4 -1 58 335.352 4 ↓

Analogs

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Popular Name: 4-(oxoBLAHyl)benzenesulfonamide 4-(oxoBLAHyl)benzenesulfonamide

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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) 2.76 2.99 -15.84 3 6 0 106 379.488 2 ↓
Hi High (pH 8-9.5) 3.22 1.29 -50.49 2 6 -1 109 378.48 2 ↓

Analogs

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Popular Name: N-[4-(oxoBLAHyl)phenyl]acetamide N-[4-(oxoBLAHyl)phenyl]acetamide

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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) 3.29 6.94 -15.82 2 5 0 75 357.46 2 ↓
Hi High (pH 8-9.5) 3.74 5.21 -56.27 1 5 -1 78 356.452 2 ↓

Analogs

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Popular Name: N-(2-methoxyphenyl)-2-(oxoBLAHyl)acetamide N-(2-methoxyphenyl)-2-(oxoBLAHyl…

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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) 3.05 7.01 -19.26 2 6 0 84 387.486 4 ↓

Analogs

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Popular Name: N-butyl-2-(oxoBLAHyl)acetamide N-butyl-2-(oxoBLAHyl)acetamide

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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) 2.78 6.23 -18.9 2 5 0 75 337.47 5 ↓
Hi High (pH 8-9.5) 3.24 3.27 -54.99 1 5 -1 78 336.462 5 ↓

Analogs

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Popular Name: (4-fluorophenyl)BLAHone (4-fluorophenyl)BLAHone

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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) 4.23 8.09 -8.94 1 3 0 46 318.398 1 ↓
Hi High (pH 8-9.5) 4.69 6.4 -44.02 0 3 -1 49 317.39 1 ↓

Analogs

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Popular Name: (3-fluorophenyl)BLAHone (3-fluorophenyl)BLAHone

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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) 4.21 8.09 -8.99 1 3 0 46 318.398 1 ↓
Hi High (pH 8-9.5) 4.66 6.39 -45.73 0 3 -1 49 317.39 1 ↓

Analogs

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Popular Name: [2-oxo-2-(2-thienyl)ethyl]BLAHone [2-oxo-2-(2-thienyl)ethyl]BLAHone

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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) 3.28 8.25 -17.19 1 4 0 63 348.474 3 ↓
Hi High (pH 8-9.5) 3.74 5.28 -55.05 0 4 -1 66 347.466 3 ↓

Analogs

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Popular Name: [2-(2-methoxyphenyl)-2-oxo-ethyl]BLAHone [2-(2-methoxyphenyl)-2-oxo-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) 3.39 9.61 -21.14 1 5 0 72 372.471 4 ↓
Hi High (pH 8-9.5) 3.85 6.73 -59.96 0 5 -1 75 371.463 4 ↓

Analogs

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Popular Name: (2-chloro-4-pyridyl)BLAHone (2-chloro-4-pyridyl)BLAHone

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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) 3.80 6.67 -9.25 1 4 0 59 335.841 1 ↓
Hi High (pH 8-9.5) 4.26 4.94 -41.9 0 4 -1 62 334.833 1 ↓

Parameters Provided:

ring.id = 124136
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 = 124136 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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